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

C25H30N6O2 — CID 73052906

IUPAC3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(-c4cnn(CC(C)C)c4)cc3)n2)C1
InChIInChI=1S/C25H30N6O2/c1-4-23(32)29-11-5-6-21(15-29)31-16-22(25(26)33)24(28-31)19-9-7-18(8-10-19)20-12-27-30(14-20)13-17(2)3/h4,7-10,12,14,16-17,21H,1,5-6,11,13,15H2,2-3H3,(H2,26,33)/t21-/m1/s1
InChIKeyOLIFQEUZCBKDPS-OAQYLSRUSA-N
MW446.56 g/mol
LogP3.52
Rot. Bonds7

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

3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 73052906) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID73052906
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(-c4cnn(CC(C)C)c4)cc3)n2)C1
InChIInChI=1S/C25H30N6O2/c1-4-23(32)29-11-5-6-21(15-29)31-16-22(25(26)33)24(28-31)19-9-7-18(8-10-19)20-12-27-30(14-20)13-17(2)3/h4,7-10,12,14,16-17,21H,1,5-6,11,13,15H2,2-3H3,(H2,26,33)/t21-/m1/s1
InChIKeyOLIFQEUZCBKDPS-OAQYLSRUSA-N
XLogP3.52
TPSA99.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-4-carboxamide
CID 73051164
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
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
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-(1-benzofuran-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-3-(4-pyrrolidin-1-ylphenyl)pyrazole-4-carboxamide
CID 159020921
3-[4-(3-chlorophenoxy)phenyl]-N-methyl-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 144571750
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
1-[3-[6-(2-fluorophenyl)indazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 155667105

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (CID 73052906) is 3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(-c4cnn(CC(C)C)c4)cc3)n2)C1.
What is the InChIKey of 3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is OLIFQEUZCBKDPS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-4-23(32)29-11-5-6-21(15-29)31-16-22(25(26)33)24(28-31)19-9-7-18(8-10-19)20-12-27-30(14-20)13-17(2)3/h4,7-10,12,14,16-17,21H,1,5-6,11,13,15H2,2-3H3,(H2,26,33)/t21-/m1/s1.
What are the key properties of 3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 446.56 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 73052906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).