3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C17H12BrCl2N5O2 — CID 90367673

IUPAC3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C17H12BrCl2N5O2/c1-8-5-9(19)6-10(15(21)26)14(8)23-17(27)12-7-13(18)24-25(12)16-11(20)3-2-4-22-16/h2-7H,1H3,(H2,21,26)(H,23,27)
InChIKeyYUXYKQSPWFRRSY-UHFFFAOYSA-N
MW469.13 g/mol
LogP4.00
Rot. Bonds4

About 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 90367673) has the molecular formula C17H12BrCl2N5O2 and a molecular weight of 469.13 g/mol. Its IUPAC name is 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
PubChem CID90367673
Molecular FormulaC17H12BrCl2N5O2
Molecular Weight469.13 g/mol
Exact Mass466.96
IUPAC Name3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C17H12BrCl2N5O2/c1-8-5-9(19)6-10(15(21)26)14(8)23-17(27)12-7-13(18)24-25(12)16-11(20)3-2-4-22-16/h2-7H,1H3,(H2,21,26)(H,23,27)
InChIKeyYUXYKQSPWFRRSY-UHFFFAOYSA-N
XLogP4.00
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.13
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 90367673) is 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is YUXYKQSPWFRRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl2N5O2/c1-8-5-9(19)6-10(15(21)26)14(8)23-17(27)12-7-13(18)24-25(12)16-11(20)3-2-4-22-16/h2-7H,1H3,(H2,21,26)(H,23,27).
What are the key properties of 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 469.13 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 90367673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).