1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide

C17H20N4O3 — CID 158440199

IUPAC1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCC(=O)CC1
InChIInChI=1S/C17H20N4O3/c18-8-7-17(5-3-12(22)4-6-17)21-10-13(16(19)24)14(20-21)9-15(23)11-1-2-11/h10-11H,1-7,9H2,(H2,19,24)
InChIKeyOWDNBRGOGCMXMY-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.26
Rot. Bonds6

About 1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide

1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide (PubChem CID 158440199) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
PubChem CID158440199
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCC(=O)CC1
InChIInChI=1S/C17H20N4O3/c18-8-7-17(5-3-12(22)4-6-17)21-10-13(16(19)24)14(20-21)9-15(23)11-1-2-11/h10-11H,1-7,9H2,(H2,19,24)
InChIKeyOWDNBRGOGCMXMY-UHFFFAOYSA-N
XLogP1.26
TPSA118.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide (CID 158440199) is 1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(CC(=O)C3CC3)n2)CCC(=O)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
The InChIKey is OWDNBRGOGCMXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c18-8-7-17(5-3-12(22)4-6-17)21-10-13(16(19)24)14(20-21)9-15(23)11-1-2-11/h10-11H,1-7,9H2,(H2,19,24).
What are the key properties of 1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide?
1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-oxocyclohexyl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 158440199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).