[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-ethylcarbamic acid

C20H16BrClN6O3 — CID 122526088

IUPAC[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C20H16BrClN6O3/c1-3-27(20(30)31)14-8-12(10-23)7-11(2)17(14)25-19(29)15-9-16(21)26-28(15)18-13(22)5-4-6-24-18/h4-9H,3H2,1-2H3,(H,25,29)(H,30,31)
InChIKeyMMWUIALYJPQWBE-UHFFFAOYSA-N
MW503.74 g/mol
LogP4.62
Rot. Bonds5

About [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-ethylcarbamic acid

[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-ethylcarbamic acid (PubChem CID 122526088) has the molecular formula C20H16BrClN6O3 and a molecular weight of 503.74 g/mol. Its IUPAC name is [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-ethylcarbamic acid.

Molecular Properties

Compound Name[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-ethylcarbamic acid
PubChem CID122526088
Molecular FormulaC20H16BrClN6O3
Molecular Weight503.74 g/mol
Exact Mass502.02
IUPAC Name[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C20H16BrClN6O3/c1-3-27(20(30)31)14-8-12(10-23)7-11(2)17(14)25-19(29)15-9-16(21)26-28(15)18-13(22)5-4-6-24-18/h4-9H,3H2,1-2H3,(H,25,29)(H,30,31)
InChIKeyMMWUIALYJPQWBE-UHFFFAOYSA-N
XLogP4.62
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.74
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-ethylcarbamic acid with MolForge

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Related Compounds

[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-heptylcarbamic acid
CID 122526119
3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-[ethyl(methylamino)carbamoyl]-6-methylphenyl]pyrazole-5-carboxamide
CID 134562074
3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[2-(methylamino)-2-oxoethyl]phenyl]pyrazole-5-carboxamide
CID 123831656
[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylphenyl]-[(2-chlorophenyl)methyl]carbamic acid
CID 122526177
3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(2-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide
CID 58202277
amino-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]azanide;dimethylazanide;yttrium
CID 145498242
methylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate
CID 151096234
3-bromo-1-(3-chloro-2-pyridinyl)-N-(2-cyano-6-methylphenyl)pyrazole-5-carboxamide
CID 71517335
[2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid
CID 122526089
3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 150047595
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-(diethylcarbamoyl)-4-iodo-6-methylphenyl]pyrazole-5-carboxamide
CID 118496622
[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]-methylamino]-methylcarbamic acid
CID 67468671

Frequently Asked Questions

What is the IUPAC name of [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-ethylcarbamic acid?
The IUPAC name of [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-ethylcarbamic acid (CID 122526088) is [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-ethylcarbamic acid.
What is the SMILES notation for [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-ethylcarbamic acid?
The canonical SMILES for [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-ethylcarbamic acid is CCN(C(=O)O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-ethylcarbamic acid?
The InChIKey is MMWUIALYJPQWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN6O3/c1-3-27(20(30)31)14-8-12(10-23)7-11(2)17(14)25-19(29)15-9-16(21)26-28(15)18-13(22)5-4-6-24-18/h4-9H,3H2,1-2H3,(H,25,29)(H,30,31).
What are the key properties of [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-ethylcarbamic acid?
[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-ethylcarbamic acid has a molecular weight of 503.74 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-ethylcarbamic acid is sourced from PubChem (CID 122526088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).