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

C24H28N6O3 — CID 155510634

IUPAC1,3-dimethyl-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide
SMILESCc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3c(C)nn(C)c3C(N)=O)cc2)n[nH]1
InChIInChI=1S/C24H28N6O3/c1-13-12-19(28-27-13)15-8-10-16(11-9-15)22(31)17-6-4-5-7-18(17)24(33)26-20-14(2)29-30(3)21(20)23(25)32/h8-12,17-18H,4-7H2,1-3H3,(H2,25,32)(H,26,33)(H,27,28)/t17-,18-/m1/s1
InChIKeyPYWLKLVMYYSPEZ-QZTJIDSGSA-N
MW448.53 g/mol
LogP3.15
Rot. Bonds6

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

1,3-dimethyl-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide (PubChem CID 155510634) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1,3-dimethyl-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide
PubChem CID155510634
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name1,3-dimethyl-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide
SMILESCc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3c(C)nn(C)c3C(N)=O)cc2)n[nH]1
InChIInChI=1S/C24H28N6O3/c1-13-12-19(28-27-13)15-8-10-16(11-9-15)22(31)17-6-4-5-7-18(17)24(33)26-20-14(2)29-30(3)21(20)23(25)32/h8-12,17-18H,4-7H2,1-3H3,(H2,25,32)(H,26,33)(H,27,28)/t17-,18-/m1/s1
InChIKeyPYWLKLVMYYSPEZ-QZTJIDSGSA-N
XLogP3.15
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide?
The IUPAC name of 1,3-dimethyl-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide (CID 155510634) is 1,3-dimethyl-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide.
What is the SMILES notation for 1,3-dimethyl-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide?
The canonical SMILES for 1,3-dimethyl-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide is Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3c(C)nn(C)c3C(N)=O)cc2)n[nH]1.
What is the InChIKey of 1,3-dimethyl-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide?
The InChIKey is PYWLKLVMYYSPEZ-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-13-12-19(28-27-13)15-8-10-16(11-9-15)22(31)17-6-4-5-7-18(17)24(33)26-20-14(2)29-30(3)21(20)23(25)32/h8-12,17-18H,4-7H2,1-3H3,(H2,25,32)(H,26,33)(H,27,28)/t17-,18-/m1/s1.
What are the key properties of 1,3-dimethyl-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide?
1,3-dimethyl-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[[(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-5-carboxamide is sourced from PubChem (CID 155510634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).