1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide

C22H24N6O3 — CID 122678096

IUPAC1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide
SMILESCn1cc(NC(=O)C2CCCCC2C(=O)c2ccc(-c3ccn[nH]3)cc2)c(C(N)=O)n1
InChIInChI=1S/C22H24N6O3/c1-28-12-18(19(27-28)21(23)30)25-22(31)16-5-3-2-4-15(16)20(29)14-8-6-13(7-9-14)17-10-11-24-26-17/h6-12,15-16H,2-5H2,1H3,(H2,23,30)(H,24,26)(H,25,31)
InChIKeyBCBVJZNXVUCEDS-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.54
Rot. Bonds6

About 1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide

1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide (PubChem CID 122678096) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide
PubChem CID122678096
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide
SMILESCn1cc(NC(=O)C2CCCCC2C(=O)c2ccc(-c3ccn[nH]3)cc2)c(C(N)=O)n1
InChIInChI=1S/C22H24N6O3/c1-28-12-18(19(27-28)21(23)30)25-22(31)16-5-3-2-4-15(16)20(29)14-8-6-13(7-9-14)17-10-11-24-26-17/h6-12,15-16H,2-5H2,1H3,(H2,23,30)(H,24,26)(H,25,31)
InChIKeyBCBVJZNXVUCEDS-UHFFFAOYSA-N
XLogP2.54
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide (CID 122678096) is 1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide is Cn1cc(NC(=O)C2CCCCC2C(=O)c2ccc(-c3ccn[nH]3)cc2)c(C(N)=O)n1.
What is the InChIKey of 1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide?
The InChIKey is BCBVJZNXVUCEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-28-12-18(19(27-28)21(23)30)25-22(31)16-5-3-2-4-15(16)20(29)14-8-6-13(7-9-14)17-10-11-24-26-17/h6-12,15-16H,2-5H2,1H3,(H2,23,30)(H,24,26)(H,25,31).
What are the key properties of 1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide?
1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide is sourced from PubChem (CID 122678096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).