(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-amino-4-chlorobenzoate

C19H15ClN4O2 — CID 42490131

IUPAC(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-amino-4-chlorobenzoate
SMILESCc1nn(-c2ccccc2)c(COC(=O)c2ccc(Cl)c(N)c2)c1C#N
InChIInChI=1S/C19H15ClN4O2/c1-12-15(10-21)18(24(23-12)14-5-3-2-4-6-14)11-26-19(25)13-7-8-16(20)17(22)9-13/h2-9H,11,22H2,1H3
InChIKeySBHDAZMWUPSWDH-UHFFFAOYSA-N
MW366.81 g/mol
LogP3.64
Rot. Bonds4

About (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-amino-4-chlorobenzoate

(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-amino-4-chlorobenzoate (PubChem CID 42490131) has the molecular formula C19H15ClN4O2 and a molecular weight of 366.81 g/mol. Its IUPAC name is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-amino-4-chlorobenzoate
PubChem CID42490131
Molecular FormulaC19H15ClN4O2
Molecular Weight366.81 g/mol
Exact Mass366.09
IUPAC Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-amino-4-chlorobenzoate
SMILESCc1nn(-c2ccccc2)c(COC(=O)c2ccc(Cl)c(N)c2)c1C#N
InChIInChI=1S/C19H15ClN4O2/c1-12-15(10-21)18(24(23-12)14-5-3-2-4-6-14)11-26-19(25)13-7-8-16(20)17(22)9-13/h2-9H,11,22H2,1H3
InChIKeySBHDAZMWUPSWDH-UHFFFAOYSA-N
XLogP3.64
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate
CID 55397114
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(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
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(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-(2-oxo-3-propylbenzimidazol-1-yl)acetate
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(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(4-butoxybenzoyl)amino]acetate
CID 27928898
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 30908293
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 2-[(2-phenoxyacetyl)amino]acetate
CID 27916447
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 25309152
5-[(4-cyano-2,6-difluorophenoxy)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 155672079
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate
CID 46607202
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 40553068
(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate
CID 60644644

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-amino-4-chlorobenzoate?
The IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-amino-4-chlorobenzoate (CID 42490131) is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-amino-4-chlorobenzoate.
What is the SMILES notation for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-amino-4-chlorobenzoate?
The canonical SMILES for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-amino-4-chlorobenzoate is Cc1nn(-c2ccccc2)c(COC(=O)c2ccc(Cl)c(N)c2)c1C#N.
What is the InChIKey of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-amino-4-chlorobenzoate?
The InChIKey is SBHDAZMWUPSWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2/c1-12-15(10-21)18(24(23-12)14-5-3-2-4-6-14)11-26-19(25)13-7-8-16(20)17(22)9-13/h2-9H,11,22H2,1H3.
What are the key properties of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-amino-4-chlorobenzoate?
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-amino-4-chlorobenzoate has a molecular weight of 366.81 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3-amino-4-chlorobenzoate is sourced from PubChem (CID 42490131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).