N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide

C27H39N7O3 — CID 118568833

IUPACN-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)Cc2nn[nH]n2)nn1CC(C)C
InChIInChI=1S/C27H39N7O3/c1-18(2)17-34-22(26-23(36-3)11-8-12-24(26)37-4)16-21(31-34)27(35)28-20(15-25-29-32-33-30-25)14-13-19-9-6-5-7-10-19/h8,11-12,16,18-20H,5-7,9-10,13-15,17H2,1-4H3,(H,28,35)(H,29,30,32,33)/t20-/m0/s1
InChIKeyLQTMKOXUNCIKQE-FQEVSTJZSA-N
MW509.66 g/mol
LogP4.44
Rot. Bonds12

About N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide

N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 118568833) has the molecular formula C27H39N7O3 and a molecular weight of 509.66 g/mol. Its IUPAC name is N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
PubChem CID118568833
Molecular FormulaC27H39N7O3
Molecular Weight509.66 g/mol
Exact Mass509.31
IUPAC NameN-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)Cc2nn[nH]n2)nn1CC(C)C
InChIInChI=1S/C27H39N7O3/c1-18(2)17-34-22(26-23(36-3)11-8-12-24(26)37-4)16-21(31-34)27(35)28-20(15-25-29-32-33-30-25)14-13-19-9-6-5-7-10-19/h8,11-12,16,18-20H,5-7,9-10,13-15,17H2,1-4H3,(H,28,35)(H,29,30,32,33)/t20-/m0/s1
InChIKeyLQTMKOXUNCIKQE-FQEVSTJZSA-N
XLogP4.44
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.66
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide (CID 118568833) is N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)Cc2nn[nH]n2)nn1CC(C)C.
What is the InChIKey of N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?
The InChIKey is LQTMKOXUNCIKQE-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H39N7O3/c1-18(2)17-34-22(26-23(36-3)11-8-12-24(26)37-4)16-21(31-34)27(35)28-20(15-25-29-32-33-30-25)14-13-19-9-6-5-7-10-19/h8,11-12,16,18-20H,5-7,9-10,13-15,17H2,1-4H3,(H,28,35)(H,29,30,32,33)/t20-/m0/s1.
What are the key properties of N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide?
N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 509.66 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118568833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).