trans-(1R,2R)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide

C23H26N6O3 — CID 155519668

IUPACtrans-(1R,2R)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide
SMILESCc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(CC(N)=O)c3)cc2)n[nH]1
InChIInChI=1S/C23H26N6O3/c1-14-10-20(28-27-14)15-6-8-16(9-7-15)22(31)18-4-2-3-5-19(18)23(32)26-17-11-25-29(12-17)13-21(24)30/h6-12,18-19H,2-5,13H2,1H3,(H2,24,30)(H,26,32)(H,27,28)/t18-,19-/m1/s1
InChIKeyNCWFLLYGAILYOK-RTBURBONSA-N
MW434.50 g/mol
LogP2.69
Rot. Bonds7

About trans-(1R,2R)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide (PubChem CID 155519668) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is trans-(1R,2R)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide
PubChem CID155519668
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Nametrans-(1R,2R)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide
SMILESCc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(CC(N)=O)c3)cc2)n[nH]1
InChIInChI=1S/C23H26N6O3/c1-14-10-20(28-27-14)15-6-8-16(9-7-15)22(31)18-4-2-3-5-19(18)23(32)26-17-11-25-29(12-17)13-21(24)30/h6-12,18-19H,2-5,13H2,1H3,(H2,24,30)(H,26,32)(H,27,28)/t18-,19-/m1/s1
InChIKeyNCWFLLYGAILYOK-RTBURBONSA-N
XLogP2.69
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide (CID 155519668) is trans-(1R,2R)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide is Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(CC(N)=O)c3)cc2)n[nH]1.
What is the InChIKey of trans-(1R,2R)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide?
The InChIKey is NCWFLLYGAILYOK-RTBURBONSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-14-10-20(28-27-14)15-6-8-16(9-7-15)22(31)18-4-2-3-5-19(18)23(32)26-17-11-25-29(12-17)13-21(24)30/h6-12,18-19H,2-5,13H2,1H3,(H2,24,30)(H,26,32)(H,27,28)/t18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 155519668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).