1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5-methyltetrazol-2-yl)methyl]pyrazole-5-carboxamide

C22H19ClN10O2 — CID 147588212

About 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5-methyltetrazol-2-yl)methyl]pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5-methyltetrazol-2-yl)methyl]pyrazole-5-carboxamide (PubChem CID 147588212) has the molecular formula C22H19ClN10O2 and a molecular weight of 490.92 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5-methyltetrazol-2-yl)methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5-methyltetrazol-2-yl)methyl]pyrazole-5-carboxamide
• PubChem CID: 147588212
• Molecular Formula: C22H19ClN10O2
• Molecular Weight: 490.92 g/mol
• Exact Mass: 490.14
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5-methyltetrazol-2-yl)methyl]pyrazole-5-carboxamide
• SMILES: [C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C)n3)nn2-c2ncccc2Cl)c(C(=O)NC)c1
• InChI: InChI=1S/C22H19ClN10O2/c1-12-8-14(24-3)9-16(21(34)25-4)19(12)27-22(35)18-10-15(11-32-29-13(2)28-31-32)30-33(18)20-17(23)6-5-7-26-20/h5-10H,11H2,1-2,4H3,(H,25,34)(H,27,35)
• InChIKey: FXTPSEFKRNFXIR-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 136.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.92
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5-methyltetrazol-2-yl)methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5-methyltetrazol-2-yl)methyl]pyrazole-5-carboxamide (CID 147588212) is 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5-methyltetrazol-2-yl)methyl]pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5-methyltetrazol-2-yl)methyl]pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5-methyltetrazol-2-yl)methyl]pyrazole-5-carboxamide is [C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C)n3)nn2-c2ncccc2Cl)c(C(=O)NC)c1.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5-methyltetrazol-2-yl)methyl]pyrazole-5-carboxamide?

The InChIKey is FXTPSEFKRNFXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN10O2/c1-12-8-14(24-3)9-16(21(34)25-4)19(12)27-22(35)18-10-15(11-32-29-13(2)28-31-32)30-33(18)20-17(23)6-5-7-26-20/h5-10H,11H2,1-2,4H3,(H,25,34)(H,27,35).

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5-methyltetrazol-2-yl)methyl]pyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5-methyltetrazol-2-yl)methyl]pyrazole-5-carboxamide has a molecular weight of 490.92 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5-methyltetrazol-2-yl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 147588212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).