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

C20H17ClFN3O3 — CID 9386976

IUPAC[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)cc1F
InChIInChI=1S/C20H17ClFN3O3/c1-12-3-4-14(9-16(12)22)20(27)28-11-19(26)23-18-10-17(24-25(18)2)13-5-7-15(21)8-6-13/h3-10H,11H2,1-2H3,(H,23,26)
InChIKeyPNPQVCMOIAPZKH-UHFFFAOYSA-N
MW401.83 g/mol
LogP3.98
Rot. Bonds5

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

[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9386976) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9386976
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC Name[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)cc1F
InChIInChI=1S/C20H17ClFN3O3/c1-12-3-4-14(9-16(12)22)20(27)28-11-19(26)23-18-10-17(24-25(18)2)13-5-7-15(21)8-6-13/h3-10H,11H2,1-2H3,(H,23,26)
InChIKeyPNPQVCMOIAPZKH-UHFFFAOYSA-N
XLogP3.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate with MolForge

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Related Compounds

1-[(4-Chlorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168295924
2-[5-[(4-Chlorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate
CID 2316223
2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
methyl 4-({[1-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrazol-3-yl]amino}carbonyl)benzoate
CID 6458805
Ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate
CID 154637010
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] benzoate
CID 4803443
2-(5-Benzamido-3-methylpyrazol-1-yl)ethyl benzoate
CID 2320463
Methyl 4-[[1-[(3-chlorophenyl)methyl]-6-fluoroindazol-3-yl]carbamoyl]benzoate
CID 66858047
Methyl 4-[[1-[(3-chlorophenyl)methyl]-7-fluoroindazol-3-yl]carbamoyl]benzoate
CID 66858535
Methyl 4-[[1-[(3-chlorophenyl)methyl]-5-fluoroindazol-3-yl]carbamoyl]benzoate
CID 66859383
Benzyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69276896
Benzyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69277456

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9386976) is [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)cc1F.
What is the InChIKey of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is PNPQVCMOIAPZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c1-12-3-4-14(9-16(12)22)20(27)28-11-19(26)23-18-10-17(24-25(18)2)13-5-7-15(21)8-6-13/h3-10H,11H2,1-2H3,(H,23,26).
What are the key properties of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 401.83 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).