3-[4-(4-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide

C74H72F4N12O11S — CID 159578549

IUPAC3-[4-(4-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(F)cc4)cc3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(S(C)(=O)=O)cc4)cc3)n2)C1
InChIInChI=1S/C25H23F3N4O3.C25H26N4O5S.C24H23FN4O3/c1-2-22(33)31-13-3-4-18(14-31)32-15-21(24(29)34)23(30-32)16-5-9-19(10-6-16)35-20-11-7-17(8-12-20)25(26,27)28;1-3-23(30)28-14-4-5-18(15-28)29-16-22(25(26)31)24(27-29)17-6-8-19(9-7-17)34-20-10-12-21(13-11-20)35(2,32)33;1-2-22(30)28-13-3-4-18(14-28)29-15-21(24(26)31)23(27-29)16-5-9-19(10-6-16)32-20-11-7-17(25)8-12-20/h2,5-12,15,18H,1,3-4,13-14H2,(H2,29,34);3,6-13,16,18H,1,4-5,14-15H2,2H3,(H2,26,31);2,5-12,15,18H,1,3-4,13-14H2,(H2,26,31)/t3*18-/m111/s1
InChIKeyMISHKPYKYQDLPL-ASLRWESXSA-N
MW1413.52 g/mol
LogP11.93
Rot. Bonds19

About 3-[4-(4-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide

3-[4-(4-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide (PubChem CID 159578549) has the molecular formula C74H72F4N12O11S and a molecular weight of 1413.52 g/mol. Its IUPAC name is 3-[4-(4-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(4-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide
PubChem CID159578549
Molecular FormulaC74H72F4N12O11S
Molecular Weight1413.52 g/mol
Exact Mass1412.51
IUPAC Name3-[4-(4-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(F)cc4)cc3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(S(C)(=O)=O)cc4)cc3)n2)C1
InChIInChI=1S/C25H23F3N4O3.C25H26N4O5S.C24H23FN4O3/c1-2-22(33)31-13-3-4-18(14-31)32-15-21(24(29)34)23(30-32)16-5-9-19(10-6-16)35-20-11-7-17(8-12-20)25(26,27)28;1-3-23(30)28-14-4-5-18(15-28)29-16-22(25(26)31)24(27-29)17-6-8-19(9-7-17)34-20-10-12-21(13-11-20)35(2,32)33;1-2-22(30)28-13-3-4-18(14-28)29-15-21(24(26)31)23(27-29)16-5-9-19(10-6-16)32-20-11-7-17(25)8-12-20/h2,5-12,15,18H,1,3-4,13-14H2,(H2,29,34);3,6-13,16,18H,1,4-5,14-15H2,2H3,(H2,26,31);2,5-12,15,18H,1,3-4,13-14H2,(H2,26,31)/t3*18-/m111/s1
InChIKeyMISHKPYKYQDLPL-ASLRWESXSA-N
XLogP11.93
TPSA305.49 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001413.52
LogP ≤ 511.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-(4-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide
CID 73051164
3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73051017
methane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 160625479
3-[4-(3-chlorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 123381274
3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73053055
1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
CID 123338652
3-(4-benzylphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73052743
5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 161201505
3-[4-(3-chlorophenoxy)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 144571750
3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73052906
5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 138549790
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(4-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide (CID 159578549) is 3-[4-(4-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(4-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(4-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide is C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(F)cc4)cc3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccc(S(C)(=O)=O)cc4)cc3)n2)C1.
What is the InChIKey of 3-[4-(4-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide?
The InChIKey is MISHKPYKYQDLPL-ASLRWESXSA-N. The full InChI is InChI=1S/C25H23F3N4O3.C25H26N4O5S.C24H23FN4O3/c1-2-22(33)31-13-3-4-18(14-31)32-15-21(24(29)34)23(30-32)16-5-9-19(10-6-16)35-20-11-7-17(8-12-20)25(26,27)28;1-3-23(30)28-14-4-5-18(15-28)29-16-22(25(26)31)24(27-29)17-6-8-19(9-7-17)34-20-10-12-21(13-11-20)35(2,32)33;1-2-22(30)28-13-3-4-18(14-28)29-15-21(24(26)31)23(27-29)16-5-9-19(10-6-16)32-20-11-7-17(25)8-12-20/h2,5-12,15,18H,1,3-4,13-14H2,(H2,29,34);3,6-13,16,18H,1,4-5,14-15H2,2H3,(H2,26,31);2,5-12,15,18H,1,3-4,13-14H2,(H2,26,31)/t3*18-/m111/s1.
What are the key properties of 3-[4-(4-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide?
3-[4-(4-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide has a molecular weight of 1413.52 g/mol, XLogP of 11.93, 19 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(4-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 159578549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).