N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C20H16BrClF3N5O2 — CID 58899271

IUPACN-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCNC(=O)c1cc(Br)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C20H16BrClF3N5O2/c1-3-26-18(31)12-8-11(21)7-10(2)16(12)28-19(32)14-9-15(20(23,24)25)29-30(14)17-13(22)5-4-6-27-17/h4-9H,3H2,1-2H3,(H,26,31)(H,28,32)
InChIKeyQZQCPGSLLPEAQM-UHFFFAOYSA-N
MW530.73 g/mol
LogP5.01
Rot. Bonds5

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

N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 58899271) has the molecular formula C20H16BrClF3N5O2 and a molecular weight of 530.73 g/mol. Its IUPAC name is N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID58899271
Molecular FormulaC20H16BrClF3N5O2
Molecular Weight530.73 g/mol
Exact Mass529.01
IUPAC NameN-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCNC(=O)c1cc(Br)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C20H16BrClF3N5O2/c1-3-26-18(31)12-8-11(21)7-10(2)16(12)28-19(32)14-9-15(20(23,24)25)29-30(14)17-13(22)5-4-6-27-17/h4-9H,3H2,1-2H3,(H,26,31)(H,28,32)
InChIKeyQZQCPGSLLPEAQM-UHFFFAOYSA-N
XLogP5.01
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 58899271) is N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CCNC(=O)c1cc(Br)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is QZQCPGSLLPEAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClF3N5O2/c1-3-26-18(31)12-8-11(21)7-10(2)16(12)28-19(32)14-9-15(20(23,24)25)29-30(14)17-13(22)5-4-6-27-17/h4-9H,3H2,1-2H3,(H,26,31)(H,28,32).
What are the key properties of N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 530.73 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 58899271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).