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

C23H18BrClF3N9O2 — CID 46243977

IUPACN-[4-bromo-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Br)cc(C(=O)NC2CC2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C23H18BrClF3N9O2/c1-11-7-12(24)8-15(20(38)30-13-4-5-13)18(11)31-21(39)17-9-14(10-36-34-22(32-35-36)23(26,27)28)33-37(17)19-16(25)3-2-6-29-19/h2-3,6-9,13H,4-5,10H2,1H3,(H,30,38)(H,31,39)
InChIKeyPWKSOMUFKWKRJP-UHFFFAOYSA-N
MW624.81 g/mol
LogP4.19
Rot. Bonds7

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

N-[4-bromo-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 46243977) has the molecular formula C23H18BrClF3N9O2 and a molecular weight of 624.81 g/mol. Its IUPAC name is N-[4-bromo-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID46243977
Molecular FormulaC23H18BrClF3N9O2
Molecular Weight624.81 g/mol
Exact Mass623.04
IUPAC NameN-[4-bromo-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(Br)cc(C(=O)NC2CC2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C23H18BrClF3N9O2/c1-11-7-12(24)8-15(20(38)30-13-4-5-13)18(11)31-21(39)17-9-14(10-36-34-22(32-35-36)23(26,27)28)33-37(17)19-16(25)3-2-6-29-19/h2-3,6-9,13H,4-5,10H2,1H3,(H,30,38)(H,31,39)
InChIKeyPWKSOMUFKWKRJP-UHFFFAOYSA-N
XLogP4.19
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.81
LogP ≤ 54.19
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-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 46243977) is N-[4-bromo-2-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(Br)cc(C(=O)NC2CC2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-bromo-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is PWKSOMUFKWKRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrClF3N9O2/c1-11-7-12(24)8-15(20(38)30-13-4-5-13)18(11)31-21(39)17-9-14(10-36-34-22(32-35-36)23(26,27)28)33-37(17)19-16(25)3-2-6-29-19/h2-3,6-9,13H,4-5,10H2,1H3,(H,30,38)(H,31,39).
What are the key properties of N-[4-bromo-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
N-[4-bromo-2-(cyclopropylcarbamoyl)-6-methylphenyl]-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 4.19, 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-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 46243977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).