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

C28H41N7O3 — CID 118568823

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

N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide (PubChem CID 118568823) has the molecular formula C28H41N7O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide
• PubChem CID: 118568823
• Molecular Formula: C28H41N7O3
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.33
• IUPAC Name: N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide
• SMILES: COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)Cc2nn[nH]n2)nn1C(C)C(C)C
• InChI: InChI=1S/C28H41N7O3/c1-18(2)19(3)35-23(27-24(37-4)12-9-13-25(27)38-5)17-22(32-35)28(36)29-21(16-26-30-33-34-31-26)15-14-20-10-7-6-8-11-20/h9,12-13,17-21H,6-8,10-11,14-16H2,1-5H3,(H,29,36)(H,30,31,33,34)/t19?,21-/m0/s1
• InChIKey: FVVOTHHUEVOSMG-QWAKEFERSA-N
• XLogP: 5.00
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(3-methylbutan-2-yl)pyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide (CID 118568823) is N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)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-(3-methylbutan-2-yl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)Cc2nn[nH]n2)nn1C(C)C(C)C.

What is the InChIKey of N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide?

The InChIKey is FVVOTHHUEVOSMG-QWAKEFERSA-N. The full InChI is InChI=1S/C28H41N7O3/c1-18(2)19(3)35-23(27-24(37-4)12-9-13-25(27)38-5)17-22(32-35)28(36)29-21(16-26-30-33-34-31-26)15-14-20-10-7-6-8-11-20/h9,12-13,17-21H,6-8,10-11,14-16H2,1-5H3,(H,29,36)(H,30,31,33,34)/t19?,21-/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-(3-methylbutan-2-yl)pyrazole-3-carboxamide?

N-[(2S)-4-cyclohexyl-1-(2H-tetrazol-5-yl)butan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carboxamide has a molecular weight of 523.68 g/mol, XLogP of 5.00, 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-(3-methylbutan-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 118568823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).