1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-[(4-diethoxyphosphorylphenyl)methyl]pyrazole-4-carboxamide

C23H29N4O5P — CID 158224271

IUPAC1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-[(4-diethoxyphosphorylphenyl)methyl]pyrazole-4-carboxamide
SMILESCCOP(=O)(OCC)c1ccc(Cc2nn(C3(CC#N)CCC(=O)CC3)cc2C(N)=O)cc1
InChIInChI=1S/C23H29N4O5P/c1-3-31-33(30,32-4-2)19-7-5-17(6-8-19)15-21-20(22(25)29)16-27(26-21)23(13-14-24)11-9-18(28)10-12-23/h5-8,16H,3-4,9-13,15H2,1-2H3,(H2,25,29)
InChIKeyDPTNNQHEYZOYSR-UHFFFAOYSA-N
MW472.48 g/mol
LogP3.22
Rot. Bonds10

About 1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-[(4-diethoxyphosphorylphenyl)methyl]pyrazole-4-carboxamide

1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-[(4-diethoxyphosphorylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 158224271) has the molecular formula C23H29N4O5P and a molecular weight of 472.48 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-[(4-diethoxyphosphorylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-[(4-diethoxyphosphorylphenyl)methyl]pyrazole-4-carboxamide
PubChem CID158224271
Molecular FormulaC23H29N4O5P
Molecular Weight472.48 g/mol
Exact Mass472.19
IUPAC Name1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-[(4-diethoxyphosphorylphenyl)methyl]pyrazole-4-carboxamide
SMILESCCOP(=O)(OCC)c1ccc(Cc2nn(C3(CC#N)CCC(=O)CC3)cc2C(N)=O)cc1
InChIInChI=1S/C23H29N4O5P/c1-3-31-33(30,32-4-2)19-7-5-17(6-8-19)15-21-20(22(25)29)16-27(26-21)23(13-14-24)11-9-18(28)10-12-23/h5-8,16H,3-4,9-13,15H2,1-2H3,(H2,25,29)
InChIKeyDPTNNQHEYZOYSR-UHFFFAOYSA-N
XLogP3.22
TPSA137.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-[(4-diethoxyphosphorylphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-[(4-diethoxyphosphorylphenyl)methyl]pyrazole-4-carboxamide (CID 158224271) is 1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-[(4-diethoxyphosphorylphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-[(4-diethoxyphosphorylphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-[(4-diethoxyphosphorylphenyl)methyl]pyrazole-4-carboxamide is CCOP(=O)(OCC)c1ccc(Cc2nn(C3(CC#N)CCC(=O)CC3)cc2C(N)=O)cc1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-[(4-diethoxyphosphorylphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is DPTNNQHEYZOYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N4O5P/c1-3-31-33(30,32-4-2)19-7-5-17(6-8-19)15-21-20(22(25)29)16-27(26-21)23(13-14-24)11-9-18(28)10-12-23/h5-8,16H,3-4,9-13,15H2,1-2H3,(H2,25,29).
What are the key properties of 1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-[(4-diethoxyphosphorylphenyl)methyl]pyrazole-4-carboxamide?
1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-[(4-diethoxyphosphorylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 472.48 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-[(4-diethoxyphosphorylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 158224271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).