N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-3-[(5-tert-butyltetrazol-2-yl)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C28H31ClN10O2 — CID 59530332

About N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-3-[(5-tert-butyltetrazol-2-yl)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-3-[(5-tert-butyltetrazol-2-yl)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 59530332) has the molecular formula C28H31ClN10O2 and a molecular weight of 575.08 g/mol. Its IUPAC name is N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-3-[(5-tert-butyltetrazol-2-yl)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-3-[(5-tert-butyltetrazol-2-yl)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• PubChem CID: 59530332
• Molecular Formula: C28H31ClN10O2
• Molecular Weight: 575.08 g/mol
• Exact Mass: 574.23
• IUPAC Name: N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-3-[(5-tert-butyltetrazol-2-yl)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• SMILES: Cc1cc(C#N)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2nnc(C(C)(C)C)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C28H31ClN10O2/c1-16-11-17(14-30)12-19(24(40)33-28(5,6)7)22(16)32-25(41)21-13-18(15-38-36-26(34-37-38)27(2,3)4)35-39(21)23-20(29)9-8-10-31-23/h8-13H,15H2,1-7H3,(H,32,41)(H,33,40)
• InChIKey: QYNJTSDUANXZBV-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 156.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.08
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-3-[(5-tert-butyltetrazol-2-yl)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The IUPAC name of N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-3-[(5-tert-butyltetrazol-2-yl)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 59530332) is N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-3-[(5-tert-butyltetrazol-2-yl)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-3-[(5-tert-butyltetrazol-2-yl)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-3-[(5-tert-butyltetrazol-2-yl)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2nnc(C(C)(C)C)n2)nn1-c1ncccc1Cl.

What is the InChIKey of N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-3-[(5-tert-butyltetrazol-2-yl)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The InChIKey is QYNJTSDUANXZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN10O2/c1-16-11-17(14-30)12-19(24(40)33-28(5,6)7)22(16)32-25(41)21-13-18(15-38-36-26(34-37-38)27(2,3)4)35-39(21)23-20(29)9-8-10-31-23/h8-13H,15H2,1-7H3,(H,32,41)(H,33,40).

What are the key properties of N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-3-[(5-tert-butyltetrazol-2-yl)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-3-[(5-tert-butyltetrazol-2-yl)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 575.08 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-3-[(5-tert-butyltetrazol-2-yl)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59530332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).