N-[4-bromo-2-methyl-6-(prop-1-en-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C23H18BrClF3N9O2 — CID 89017565

About N-[4-bromo-2-methyl-6-(prop-1-en-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

N-[4-bromo-2-methyl-6-(prop-1-en-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 89017565) has the molecular formula C23H18BrClF3N9O2 and a molecular weight of 624.81 g/mol. Its IUPAC name is N-[4-bromo-2-methyl-6-(prop-1-en-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-2-methyl-6-(prop-1-en-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 89017565
• Molecular Formula: C23H18BrClF3N9O2
• Molecular Weight: 624.81 g/mol
• Exact Mass: 623.04
• IUPAC Name: N-[4-bromo-2-methyl-6-(prop-1-en-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: C=C(C)NC(=O)c1cc(Br)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C23H18BrClF3N9O2/c1-11(2)30-20(38)15-8-13(24)7-12(3)18(15)31-21(39)17-9-14(10-36-34-22(32-35-36)23(26,27)28)33-37(17)19-16(25)5-4-6-29-19/h4-9H,1,10H2,2-3H3,(H,30,38)(H,31,39)
• InChIKey: RUXREBCZECFSIQ-UHFFFAOYSA-N
• XLogP: 4.56
• 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	624.81
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-bromo-2-methyl-6-(prop-1-en-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 89017565) is N-[4-bromo-2-methyl-6-(prop-1-en-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for N-[4-bromo-2-methyl-6-(prop-1-en-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is C=C(C)NC(=O)c1cc(Br)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of N-[4-bromo-2-methyl-6-(prop-1-en-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The InChIKey is RUXREBCZECFSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClF3N9O2/c1-11(2)30-20(38)15-8-13(24)7-12(3)18(15)31-21(39)17-9-14(10-36-34-22(32-35-36)23(26,27)28)33-37(17)19-16(25)5-4-6-29-19/h4-9H,1,10H2,2-3H3,(H,30,38)(H,31,39).

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

N-[4-bromo-2-methyl-6-(prop-1-en-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 624.81 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-2-methyl-6-(prop-1-en-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 89017565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).