4-[3-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]pyridin-1-ium-1-carbonyl]-2-methylbenzoic acid

C36H35N6O5+ — CID 57339872

About 4-[3-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]pyridin-1-ium-1-carbonyl]-2-methylbenzoic acid

4-[3-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]pyridin-1-ium-1-carbonyl]-2-methylbenzoic acid (PubChem CID 57339872) has the molecular formula C36H35N6O5+ and a molecular weight of 631.71 g/mol. Its IUPAC name is 4-[3-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]pyridin-1-ium-1-carbonyl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]pyridin-1-ium-1-carbonyl]-2-methylbenzoic acid
• PubChem CID: 57339872
• Molecular Formula: C36H35N6O5+
• Molecular Weight: 631.71 g/mol
• Exact Mass: 631.27
• IUPAC Name: 4-[3-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]pyridin-1-ium-1-carbonyl]-2-methylbenzoic acid
• SMILES: Cc1cc(C(=O)[n+]2cccc(C(=O)NCc3ccc(-n4nc(C(C)(C)C)cc4NC(=O)Nc4ccccc4)cc3)c2)ccc1C(=O)O
• InChI: InChI=1S/C36H34N6O5/c1-23-19-25(14-17-29(23)34(45)46)33(44)41-18-8-9-26(22-41)32(43)37-21-24-12-15-28(16-13-24)42-31(20-30(40-42)36(2,3)4)39-35(47)38-27-10-6-5-7-11-27/h5-20,22H,21H2,1-4H3,(H3-,37,38,39,40,43,45,46,47)/p+1
• InChIKey: QXXAWDUYRDCVFV-UHFFFAOYSA-O
• XLogP: 5.73
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.71
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]pyridin-1-ium-1-carbonyl]-2-methylbenzoic acid?

The IUPAC name of 4-[3-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]pyridin-1-ium-1-carbonyl]-2-methylbenzoic acid (CID 57339872) is 4-[3-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]pyridin-1-ium-1-carbonyl]-2-methylbenzoic acid.

What is the SMILES notation for 4-[3-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]pyridin-1-ium-1-carbonyl]-2-methylbenzoic acid?

The canonical SMILES for 4-[3-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]pyridin-1-ium-1-carbonyl]-2-methylbenzoic acid is Cc1cc(C(=O)[n+]2cccc(C(=O)NCc3ccc(-n4nc(C(C)(C)C)cc4NC(=O)Nc4ccccc4)cc3)c2)ccc1C(=O)O.

What is the InChIKey of 4-[3-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]pyridin-1-ium-1-carbonyl]-2-methylbenzoic acid?

The InChIKey is QXXAWDUYRDCVFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H34N6O5/c1-23-19-25(14-17-29(23)34(45)46)33(44)41-18-8-9-26(22-41)32(43)37-21-24-12-15-28(16-13-24)42-31(20-30(40-42)36(2,3)4)39-35(47)38-27-10-6-5-7-11-27/h5-20,22H,21H2,1-4H3,(H3-,37,38,39,40,43,45,46,47)/p+1.

What are the key properties of 4-[3-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]pyridin-1-ium-1-carbonyl]-2-methylbenzoic acid?

4-[3-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]pyridin-1-ium-1-carbonyl]-2-methylbenzoic acid has a molecular weight of 631.71 g/mol, XLogP of 5.73, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-[3-tert-butyl-5-(phenylcarbamoylamino)pyrazol-1-yl]phenyl]methylcarbamoyl]pyridin-1-ium-1-carbonyl]-2-methylbenzoic acid is sourced from PubChem (CID 57339872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).