1-methyl-4-[[(1R,2R)-2-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide

C23H25N7O3 — CID 155536006

IUPAC1-methyl-4-[[(1R,2R)-2-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide
SMILESCc1cc(-c2ccc3c([C@@H]4CCCC[C@H]4C(=O)Nc4cn(C)nc4C(N)=O)noc3c2)n[nH]1
InChIInChI=1S/C23H25N7O3/c1-12-9-17(27-26-12)13-7-8-16-19(10-13)33-29-20(16)14-5-3-4-6-15(14)23(32)25-18-11-30(2)28-21(18)22(24)31/h7-11,14-15H,3-6H2,1-2H3,(H2,24,31)(H,25,32)(H,26,27)/t14-,15-/m1/s1
InChIKeyFMIWONHNHRKYFC-HUUCEWRRSA-N
MW447.50 g/mol
LogP3.27
Rot. Bonds5

About 1-methyl-4-[[(1R,2R)-2-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide

1-methyl-4-[[(1R,2R)-2-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide (PubChem CID 155536006) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-methyl-4-[[(1R,2R)-2-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[[(1R,2R)-2-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide
PubChem CID155536006
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name1-methyl-4-[[(1R,2R)-2-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide
SMILESCc1cc(-c2ccc3c([C@@H]4CCCC[C@H]4C(=O)Nc4cn(C)nc4C(N)=O)noc3c2)n[nH]1
InChIInChI=1S/C23H25N7O3/c1-12-9-17(27-26-12)13-7-8-16-19(10-13)33-29-20(16)14-5-3-4-6-15(14)23(32)25-18-11-30(2)28-21(18)22(24)31/h7-11,14-15H,3-6H2,1-2H3,(H2,24,31)(H,25,32)(H,26,27)/t14-,15-/m1/s1
InChIKeyFMIWONHNHRKYFC-HUUCEWRRSA-N
XLogP3.27
TPSA144.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[(1R,2R)-2-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-4-[[(1R,2R)-2-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide (CID 155536006) is 1-methyl-4-[[(1R,2R)-2-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-4-[[(1R,2R)-2-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-4-[[(1R,2R)-2-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide is Cc1cc(-c2ccc3c([C@@H]4CCCC[C@H]4C(=O)Nc4cn(C)nc4C(N)=O)noc3c2)n[nH]1.
What is the InChIKey of 1-methyl-4-[[(1R,2R)-2-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide?
The InChIKey is FMIWONHNHRKYFC-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-12-9-17(27-26-12)13-7-8-16-19(10-13)33-29-20(16)14-5-3-4-6-15(14)23(32)25-18-11-30(2)28-21(18)22(24)31/h7-11,14-15H,3-6H2,1-2H3,(H2,24,31)(H,25,32)(H,26,27)/t14-,15-/m1/s1.
What are the key properties of 1-methyl-4-[[(1R,2R)-2-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide?
1-methyl-4-[[(1R,2R)-2-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[(1R,2R)-2-[6-(5-methyl-1H-pyrazol-3-yl)-1,2-benzoxazol-3-yl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide is sourced from PubChem (CID 155536006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).