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

C22H18Cl3F2N9O2 — CID 59530088

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

1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(difluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 59530088) has the molecular formula C22H18Cl3F2N9O2 and a molecular weight of 584.80 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(difluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(difluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 59530088
• Molecular Formula: C22H18Cl3F2N9O2
• Molecular Weight: 584.80 g/mol
• Exact Mass: 583.06
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(difluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
• SMILES: CC(C)NC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Cn2nnnc2C(F)F)nn1-c1ncccc1Cl
• InChI: InChI=1S/C22H18Cl3F2N9O2/c1-10(2)29-21(37)13-6-11(23)7-15(25)17(13)30-22(38)16-8-12(9-35-20(18(26)27)31-33-34-35)32-36(16)19-14(24)4-3-5-28-19/h3-8,10,18H,9H2,1-2H3,(H,29,37)(H,30,38)
• InChIKey: DZZZTJACFZPQER-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.80
LogP ≤ 5	4.59
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-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(difluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(difluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (CID 59530088) is 1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(difluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.

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

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

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

The InChIKey is DZZZTJACFZPQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3F2N9O2/c1-10(2)29-21(37)13-6-11(23)7-15(25)17(13)30-22(38)16-8-12(9-35-20(18(26)27)31-33-34-35)32-36(16)19-14(24)4-3-5-28-19/h3-8,10,18H,9H2,1-2H3,(H,29,37)(H,30,38).

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

1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(difluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 584.80 g/mol, XLogP of 4.59, 8 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-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(difluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 59530088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).