methyl 3-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-chlorobenzoate

C19H16ClFN4O4 — CID 55561444

IUPACmethyl 3-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)c1
InChIInChI=1S/C19H16ClFN4O4/c1-29-19(28)10-2-7-13(20)14(8-10)23-18(27)15-9-16(17(22)26)25(24-15)12-5-3-11(21)4-6-12/h2-8,16H,9H2,1H3,(H2,22,26)(H,23,27)
InChIKeyRUYJOBCMBUYUMG-UHFFFAOYSA-N
MW418.81 g/mol
LogP2.32
Rot. Bonds5

About methyl 3-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-chlorobenzoate

methyl 3-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-chlorobenzoate (PubChem CID 55561444) has the molecular formula C19H16ClFN4O4 and a molecular weight of 418.81 g/mol. Its IUPAC name is methyl 3-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-chlorobenzoate
PubChem CID55561444
Molecular FormulaC19H16ClFN4O4
Molecular Weight418.81 g/mol
Exact Mass418.08
IUPAC Namemethyl 3-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)c1
InChIInChI=1S/C19H16ClFN4O4/c1-29-19(28)10-2-7-13(20)14(8-10)23-18(27)15-9-16(17(22)26)25(24-15)12-5-3-11(21)4-6-12/h2-8,16H,9H2,1H3,(H2,22,26)(H,23,27)
InChIKeyRUYJOBCMBUYUMG-UHFFFAOYSA-N
XLogP2.32
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-chlorobenzoate with MolForge

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Related Compounds

5-N-[2-chloro-5-(propanoylamino)phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55799449
methyl 3-[(3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55571972
(3S)-5-N-[4-(dimethylamino)-2-methylphenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 51949549
5-N-(2-ethylsulfonylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55613122
5-acetyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide
CID 134102072
2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55560989
methyl 4-chloro-3-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]benzoate
CID 60630600
methyl 4-chloro-3-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108987036
(3S)-5-N-[2-(methylcarbamoyl)phenyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39999608
(3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36629644
methyl 4-chloro-3-[[2-[[2-(4-fluorophenyl)acetyl]amino]acetyl]amino]benzoate
CID 113000016
[2-(4-butan-2-ylphenyl)-2-oxoethyl] 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 42945246

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-chlorobenzoate (CID 55561444) is methyl 3-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)c1.
What is the InChIKey of methyl 3-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-chlorobenzoate?
The InChIKey is RUYJOBCMBUYUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O4/c1-29-19(28)10-2-7-13(20)14(8-10)23-18(27)15-9-16(17(22)26)25(24-15)12-5-3-11(21)4-6-12/h2-8,16H,9H2,1H3,(H2,22,26)(H,23,27).
What are the key properties of methyl 3-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-chlorobenzoate?
methyl 3-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-chlorobenzoate has a molecular weight of 418.81 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 55561444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).