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

C25H26N4O3 — CID 73052430

IUPAC3-(4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(OCc4ccccc4)cc3)n2)C1
InChIInChI=1S/C25H26N4O3/c1-2-23(30)28-14-6-9-20(15-28)29-16-22(25(26)31)24(27-29)19-10-12-21(13-11-19)32-17-18-7-4-3-5-8-18/h2-5,7-8,10-13,16,20H,1,6,9,14-15,17H2,(H2,26,31)/t20-/m1/s1
InChIKeySYKNMQTZCIKTLJ-HXUWFJFHSA-N
MW430.51 g/mol
LogP3.58
Rot. Bonds7

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

3-(4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 73052430) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-(4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID73052430
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name3-(4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(OCc4ccccc4)cc3)n2)C1
InChIInChI=1S/C25H26N4O3/c1-2-23(30)28-14-6-9-20(15-28)29-16-22(25(26)31)24(27-29)19-10-12-21(13-11-19)32-17-18-7-4-3-5-8-18/h2-5,7-8,10-13,16,20H,1,6,9,14-15,17H2,(H2,26,31)/t20-/m1/s1
InChIKeySYKNMQTZCIKTLJ-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

5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
CID 74222427
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 792340
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
CID 73774633
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 74222510
5-amino-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
CID 74222512
Btk inhibitor 2
CID 75204377
US10266513, Example 130
CID 90119264
[4-[2-(7-Methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-phenylmethanone
CID 127034071
7-(Acrylamidomethyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydro pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983767
N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-propylpiperidin-4-amine
CID 16190345
3-(4-methoxyphenyl)-N,N-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 752166
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-morpholinylcarbonyl)-1H-pyrazol-1-yl]propanenitrile
CID 2474170

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (CID 73052430) is 3-(4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(OCc4ccccc4)cc3)n2)C1.
What is the InChIKey of 3-(4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is SYKNMQTZCIKTLJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-2-23(30)28-14-6-9-20(15-28)29-16-22(25(26)31)24(27-29)19-10-12-21(13-11-19)32-17-18-7-4-3-5-8-18/h2-5,7-8,10-13,16,20H,1,6,9,14-15,17H2,(H2,26,31)/t20-/m1/s1.
What are the key properties of 3-(4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
3-(4-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-(4-phenylmethoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 73052430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).