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

C25H23F3N4O3 — CID 73051164

IUPAC1-[(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
InChIInChI=1S/C25H23F3N4O3/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/h2,5-12,15,18H,1,3-4,13-14H2,(H2,29,34)/t18-/m1/s1
InChIKeyCSGRVQJIENABHZ-GOSISDBHSA-N
MW484.48 g/mol
LogP4.81
Rot. Bonds6

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

1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide (PubChem CID 73051164) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is 1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide
PubChem CID73051164
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name1-[(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
InChIInChI=1S/C25H23F3N4O3/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/h2,5-12,15,18H,1,3-4,13-14H2,(H2,29,34)/t18-/m1/s1
InChIKeyCSGRVQJIENABHZ-GOSISDBHSA-N
XLogP4.81
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-[4-(3-chlorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 123381274
methane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 160625479
3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73051017
1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
CID 123338652
3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73053055
3-(4-benzylphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73052743
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-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
5-(cyclopropylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204139
5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 138549790

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide (CID 73051164) is 1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 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.
What is the InChIKey of 1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide?
The InChIKey is CSGRVQJIENABHZ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H23F3N4O3/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/h2,5-12,15,18H,1,3-4,13-14H2,(H2,29,34)/t18-/m1/s1.
What are the key properties of 1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]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 484.48 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 73051164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).