1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide

C22H15Cl3F3N9O2 — CID 89063783

About 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 89063783) has the molecular formula C22H15Cl3F3N9O2 and a molecular weight of 600.78 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 89063783
• Molecular Formula: C22H15Cl3F3N9O2
• Molecular Weight: 600.78 g/mol
• Exact Mass: 599.04
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
• SMILES: O=C(NC1CC1)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Cn2nnnc2C(F)(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C22H15Cl3F3N9O2/c23-10-6-13(19(38)30-11-3-4-11)17(15(25)7-10)31-20(39)16-8-12(9-36-21(22(26,27)28)32-34-35-36)33-37(16)18-14(24)2-1-5-29-18/h1-2,5-8,11H,3-4,9H2,(H,30,38)(H,31,39)
• InChIKey: UKIHITJKUMADLZ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.78
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (CID 89063783) is 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is O=C(NC1CC1)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Cn2nnnc2C(F)(F)F)nn1-c1ncccc1Cl.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?

The InChIKey is UKIHITJKUMADLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3F3N9O2/c23-10-6-13(19(38)30-11-3-4-11)17(15(25)7-10)31-20(39)16-8-12(9-36-21(22(26,27)28)32-34-35-36)33-37(16)18-14(24)2-1-5-29-18/h1-2,5-8,11H,3-4,9H2,(H,30,38)(H,31,39).

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 600.78 g/mol, XLogP of 4.43, 7 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-[2,4-dichloro-6-(cyclopropylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 89063783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).