1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide

C23H27N5O3 — CID 123338652

IUPAC1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC(n2cc(C(N)=O)c(-c3ccc(C(=O)N4CCCC4)cc3)n2)C1
InChIInChI=1S/C23H27N5O3/c1-2-20(29)27-13-5-6-18(14-27)28-15-19(22(24)30)21(25-28)16-7-9-17(10-8-16)23(31)26-11-3-4-12-26/h2,7-10,15,18H,1,3-6,11-14H2,(H2,24,30)
InChIKeyPYSKGTINOOBGPL-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.23
Rot. Bonds5

About 1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide

1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide (PubChem CID 123338652) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
PubChem CID123338652
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC(n2cc(C(N)=O)c(-c3ccc(C(=O)N4CCCC4)cc3)n2)C1
InChIInChI=1S/C23H27N5O3/c1-2-20(29)27-13-5-6-18(14-27)28-15-19(22(24)30)21(25-28)16-7-9-17(10-8-16)23(31)26-11-3-4-12-26/h2,7-10,15,18H,1,3-6,11-14H2,(H2,24,30)
InChIKeyPYSKGTINOOBGPL-UHFFFAOYSA-N
XLogP2.23
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.23
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-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
3-[4-(3-chlorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 123381274
3-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73052906
methane;3-[4-(3-methylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 160625479
3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73053055
3-[4-(3-methylsulfonylphenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73051017
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
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
1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 122597770

Frequently Asked Questions

What is the IUPAC name of 1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide (CID 123338652) is 1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide is C=CC(=O)N1CCCC(n2cc(C(N)=O)c(-c3ccc(C(=O)N4CCCC4)cc3)n2)C1.
What is the InChIKey of 1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is PYSKGTINOOBGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-2-20(29)27-13-5-6-18(14-27)28-15-19(22(24)30)21(25-28)16-7-9-17(10-8-16)23(31)26-11-3-4-12-26/h2,7-10,15,18H,1,3-6,11-14H2,(H2,24,30).
What are the key properties of 1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide?
1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-prop-2-enoylpiperidin-3-yl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 123338652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).