methylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate

C19H14BrClN6O3 — CID 151096234

IUPACmethylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate
SMILESCNOC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C19H14BrClN6O3/c1-10-6-11(9-22)7-12(19(29)30-23-2)16(10)25-18(28)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8,23H,1-2H3,(H,25,28)
InChIKeyMNEAMCSXJGTCTD-UHFFFAOYSA-N
MW489.72 g/mol
LogP3.41
Rot. Bonds5

About methylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate

methylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate (PubChem CID 151096234) has the molecular formula C19H14BrClN6O3 and a molecular weight of 489.72 g/mol. Its IUPAC name is methylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate.

Molecular Properties

Compound Namemethylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate
PubChem CID151096234
Molecular FormulaC19H14BrClN6O3
Molecular Weight489.72 g/mol
Exact Mass488.00
IUPAC Namemethylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate
SMILESCNOC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C19H14BrClN6O3/c1-10-6-11(9-22)7-12(19(29)30-23-2)16(10)25-18(28)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8,23H,1-2H3,(H,25,28)
InChIKeyMNEAMCSXJGTCTD-UHFFFAOYSA-N
XLogP3.41
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.72
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate with MolForge

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Related Compounds

amino-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoyl]azanide;dimethylazanide;yttrium
CID 145498242
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-oxopropylcarbamoyl)phenyl]pyrazole-5-carboxamide
CID 58202277
3-bromo-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-[2-(methylamino)-2-oxoethyl]phenyl]pyrazole-5-carboxamide
CID 123831656
3-bromo-1-(3-chloro-2-pyridinyl)-N-(2-cyano-6-methylphenyl)pyrazole-5-carboxamide
CID 71517335
3-bromo-N-(2-carbamoyl-4-cyano-6-methylphenyl)-1-(3-fluoro-2-pyridinyl)pyrazole-5-carboxamide
CID 25156990
[2-[3-bromo-5-[[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
CID 147661338
[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-ethylcarbamic acid
CID 122526088
3-bromo-N-[4-chloro-2-(cyanomethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 150047595
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;methane
CID 159513798
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5,6-dichlorobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide
CID 58507470
[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-heptylcarbamic acid
CID 122526119

Frequently Asked Questions

What is the IUPAC name of methylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate?
The IUPAC name of methylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate (CID 151096234) is methylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate.
What is the SMILES notation for methylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate?
The canonical SMILES for methylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate is CNOC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of methylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate?
The InChIKey is MNEAMCSXJGTCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN6O3/c1-10-6-11(9-22)7-12(19(29)30-23-2)16(10)25-18(28)14-8-15(20)26-27(14)17-13(21)4-3-5-24-17/h3-8,23H,1-2H3,(H,25,28).
What are the key properties of methylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate?
methylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate has a molecular weight of 489.72 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methylamino 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-cyano-3-methylbenzoate is sourced from PubChem (CID 151096234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).