[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 4-nitrobenzoate

C19H15ClN4O5 — CID 7834673

IUPAC[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 4-nitrobenzoate
SMILESCn1nc(-c2ccc(Cl)cc2)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15ClN4O5/c1-23-17(10-16(22-23)12-2-6-14(20)7-3-12)21-18(25)11-29-19(26)13-4-8-15(9-5-13)24(27)28/h2-10H,11H2,1H3,(H,21,25)
InChIKeyUZKCQAMQRUESQI-UHFFFAOYSA-N
MW414.81 g/mol
LogP3.44
Rot. Bonds6

About [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 4-nitrobenzoate

[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 4-nitrobenzoate (PubChem CID 7834673) has the molecular formula C19H15ClN4O5 and a molecular weight of 414.81 g/mol. Its IUPAC name is [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 4-nitrobenzoate
PubChem CID7834673
Molecular FormulaC19H15ClN4O5
Molecular Weight414.81 g/mol
Exact Mass414.07
IUPAC Name[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 4-nitrobenzoate
SMILESCn1nc(-c2ccc(Cl)cc2)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15ClN4O5/c1-23-17(10-16(22-23)12-2-6-14(20)7-3-12)21-18(25)11-29-19(26)13-4-8-15(9-5-13)24(27)28/h2-10H,11H2,1H3,(H,21,25)
InChIKeyUZKCQAMQRUESQI-UHFFFAOYSA-N
XLogP3.44
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4802711
2-[5-[(4-Chlorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate
CID 2316223
[2-[2-Chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoate
CID 2901022
[2-[[3-(4-Chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7863924
[2-[[3-(4-Chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7951404
[2-[[3-(4-Chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 8293504
[2-[[3-(4-Chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611863
[2-[[5-Methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624937
[2-[[5-Methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664335
[2-[[3-(4-Chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386976
[2-[[2-(4-Fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 24569034
[2-[[2-(4-Fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 24569037

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 4-nitrobenzoate (CID 7834673) is [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 4-nitrobenzoate is Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is UZKCQAMQRUESQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O5/c1-23-17(10-16(22-23)12-2-6-14(20)7-3-12)21-18(25)11-29-19(26)13-4-8-15(9-5-13)24(27)28/h2-10H,11H2,1H3,(H,21,25).
What are the key properties of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 4-nitrobenzoate?
[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 414.81 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 7834673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).