N-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C25H22BrClF3N9O2 — CID 59530028

IUPACN-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Br)cc(C(=O)NC(C)C2CC2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C25H22BrClF3N9O2/c1-12-8-15(26)9-17(22(40)32-13(2)14-5-6-14)20(12)33-23(41)19-10-16(11-38-36-24(34-37-38)25(28,29)30)35-39(19)21-18(27)4-3-7-31-21/h3-4,7-10,13-14H,5-6,11H2,1-2H3,(H,32,40)(H,33,41)
InChIKeyNSAGMGRFWIUUCC-UHFFFAOYSA-N
MW652.86 g/mol
LogP4.83
Rot. Bonds8

About N-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

N-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 59530028) has the molecular formula C25H22BrClF3N9O2 and a molecular weight of 652.86 g/mol. Its IUPAC name is N-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID59530028
Molecular FormulaC25H22BrClF3N9O2
Molecular Weight652.86 g/mol
Exact Mass651.07
IUPAC NameN-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Br)cc(C(=O)NC(C)C2CC2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C25H22BrClF3N9O2/c1-12-8-15(26)9-17(22(40)32-13(2)14-5-6-14)20(12)33-23(41)19-10-16(11-38-36-24(34-37-38)25(28,29)30)35-39(19)21-18(27)4-3-7-31-21/h3-4,7-10,13-14H,5-6,11H2,1-2H3,(H,32,40)(H,33,41)
InChIKeyNSAGMGRFWIUUCC-UHFFFAOYSA-N
XLogP4.83
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.86
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of N-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 59530028) is N-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-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-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(Br)cc(C(=O)NC(C)C2CC2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is NSAGMGRFWIUUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClF3N9O2/c1-12-8-15(26)9-17(22(40)32-13(2)14-5-6-14)20(12)33-23(41)19-10-16(11-38-36-24(34-37-38)25(28,29)30)35-39(19)21-18(27)4-3-7-31-21/h3-4,7-10,13-14H,5-6,11H2,1-2H3,(H,32,40)(H,33,41).
What are the key properties of N-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
N-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 652.86 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 59530028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).