N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)-1-[3-(trimethyl-λ4-sulfanyl)phenyl]pyrazole-4-carboxamide

C21H19ClF3N7OS — CID 153295787

About N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)-1-[3-(trimethyl-λ4-sulfanyl)phenyl]pyrazole-4-carboxamide

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)-1-[3-(trimethyl-λ4-sulfanyl)phenyl]pyrazole-4-carboxamide (PubChem CID 153295787) has the molecular formula C21H19ClF3N7OS and a molecular weight of 509.95 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)-1-[3-(trimethyl-λ4-sulfanyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)-1-[3-(trimethyl-λ4-sulfanyl)phenyl]pyrazole-4-carboxamide
• PubChem CID: 153295787
• Molecular Formula: C21H19ClF3N7OS
• Molecular Weight: 509.95 g/mol
• Exact Mass: 509.10
• IUPAC Name: N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)-1-[3-(trimethyl-λ4-sulfanyl)phenyl]pyrazole-4-carboxamide
• SMILES: CS(C)(C)c1cccc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c1
• InChI: InChI=1S/C21H19ClF3N7OS/c1-34(2,3)15-6-4-5-14(10-15)31-18(21(23,24)25)16(12-29-31)20(33)30-13-9-17(22)19(26-11-13)32-27-7-8-28-32/h4-12H,1-3H3,(H,30,33)
• InChIKey: JPBHUEOINHTDHN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.95
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)-1-[3-(trimethyl-λ4-sulfanyl)phenyl]pyrazole-4-carboxamide?

The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)-1-[3-(trimethyl-λ4-sulfanyl)phenyl]pyrazole-4-carboxamide (CID 153295787) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)-1-[3-(trimethyl-λ4-sulfanyl)phenyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)-1-[3-(trimethyl-λ4-sulfanyl)phenyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)-1-[3-(trimethyl-λ4-sulfanyl)phenyl]pyrazole-4-carboxamide is CS(C)(C)c1cccc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c1.

What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)-1-[3-(trimethyl-λ4-sulfanyl)phenyl]pyrazole-4-carboxamide?

The InChIKey is JPBHUEOINHTDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N7OS/c1-34(2,3)15-6-4-5-14(10-15)31-18(21(23,24)25)16(12-29-31)20(33)30-13-9-17(22)19(26-11-13)32-27-7-8-28-32/h4-12H,1-3H3,(H,30,33).

What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)-1-[3-(trimethyl-λ4-sulfanyl)phenyl]pyrazole-4-carboxamide?

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)-1-[3-(trimethyl-λ4-sulfanyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 509.95 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)-1-[3-(trimethyl-λ4-sulfanyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 153295787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).