3-(3-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

C25H26N4O3 — CID 73052582

IUPAC3-(3-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3cccc(OCc4ccccc4)c3)n2)C1
InChIInChI=1S/C25H26N4O3/c1-2-23(30)28-13-7-11-20(15-28)29-16-22(25(26)31)24(27-29)19-10-6-12-21(14-19)32-17-18-8-4-3-5-9-18/h2-6,8-10,12,14,16,20H,1,7,11,13,15,17H2,(H2,26,31)/t20-/m1/s1
InChIKeyRQEKKUGPYMXHED-HXUWFJFHSA-N
MW430.51 g/mol
LogP3.58
Rot. Bonds7

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

3-(3-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 73052582) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-(3-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(3-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID73052582
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name3-(3-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3cccc(OCc4ccccc4)c3)n2)C1
InChIInChI=1S/C25H26N4O3/c1-2-23(30)28-13-7-11-20(15-28)29-16-22(25(26)31)24(27-29)19-10-6-12-21(14-19)32-17-18-8-4-3-5-9-18/h2-6,8-10,12,14,16,20H,1,7,11,13,15,17H2,(H2,26,31)/t20-/m1/s1
InChIKeyRQEKKUGPYMXHED-HXUWFJFHSA-N
XLogP3.58
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.58
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

Temanogrel
CID 25177971
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CID 23648343
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
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Btk inhibitor 2
CID 75204377
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1-benzyl-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxylic acid
CID 2608796
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CID 5433770
N-(1-benzyl-1H-pyrazol-4-yl)-3-ethoxybenzamide
CID 1223790
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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-(3-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (CID 73052582) is 3-(3-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(3-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(3-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3cccc(OCc4ccccc4)c3)n2)C1.
What is the InChIKey of 3-(3-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is RQEKKUGPYMXHED-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-2-23(30)28-13-7-11-20(15-28)29-16-22(25(26)31)24(27-29)19-10-6-12-21(14-19)32-17-18-8-4-3-5-9-18/h2-6,8-10,12,14,16,20H,1,7,11,13,15,17H2,(H2,26,31)/t20-/m1/s1.
What are the key properties of 3-(3-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
3-(3-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 73052582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).