3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C21H19BrCl2N6O3 — CID 141464590

IUPAC3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCCCNC(=O)c1cc(Cl)cc(C)c1NC(=O)NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C21H19BrCl2N6O3/c1-3-6-26-19(31)13-9-12(23)8-11(2)17(13)27-21(33)28-20(32)15-10-16(22)29-30(15)18-14(24)5-4-7-25-18/h4-5,7-10H,3,6H2,1-2H3,(H,26,31)(H2,27,28,32,33)
InChIKeyTVNOVDCISDXDBM-UHFFFAOYSA-N
MW554.23 g/mol
LogP4.75
Rot. Bonds6

About 3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 141464590) has the molecular formula C21H19BrCl2N6O3 and a molecular weight of 554.23 g/mol. Its IUPAC name is 3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
PubChem CID141464590
Molecular FormulaC21H19BrCl2N6O3
Molecular Weight554.23 g/mol
Exact Mass552.01
IUPAC Name3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCCCNC(=O)c1cc(Cl)cc(C)c1NC(=O)NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C21H19BrCl2N6O3/c1-3-6-26-19(31)13-9-12(23)8-11(2)17(13)27-21(33)28-20(32)15-10-16(22)29-30(15)18-14(24)5-4-7-25-18/h4-5,7-10H,3,6H2,1-2H3,(H,26,31)(H2,27,28,32,33)
InChIKeyTVNOVDCISDXDBM-UHFFFAOYSA-N
XLogP4.75
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.23
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 150047595
2-[[2-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]acetyl]amino]acetic acid
CID 146015219
[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid
CID 121248607
3-bromo-N-[4-chloro-2-methyl-6-(oxetan-2-ylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 68934993
N-[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide
CID 175077762
[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]-methylamino]-methylcarbamic acid
CID 67468671
N-[2-[(2-anilino-2-oxoethoxy)carbamoyl]-4-chloro-6-methylphenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 71512324
3-bromo-N-[2-bromo-4-chloro-6-(2-cyclopropylethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 66601493
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(diethylcarbamoyl)-4-iodo-6-methylphenyl]pyrazole-5-carboxamide
CID 118496622
N-[2-(butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
CID 175082921
3-bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide;4-[2-(4-methylphenyl)ethylamino]-4-oxobutanoic acid
CID 71575523
3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide
CID 58202277

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 141464590) is 3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is CCCNC(=O)c1cc(Cl)cc(C)c1NC(=O)NC(=O)c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of 3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is TVNOVDCISDXDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrCl2N6O3/c1-3-6-26-19(31)13-9-12(23)8-11(2)17(13)27-21(33)28-20(32)15-10-16(22)29-30(15)18-14(24)5-4-7-25-18/h4-5,7-10H,3,6H2,1-2H3,(H,26,31)(H2,27,28,32,33).
What are the key properties of 3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 554.23 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-chloro-2-methyl-6-(propylcarbamoyl)phenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 141464590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).