methyl 4-[[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]amino]butanoate

C19H18ClN3O4 — CID 32614568

IUPACmethyl 4-[[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H18ClN3O4/c1-26-18(24)8-3-9-21-19(25)15-12-16(17-7-4-10-27-17)23(22-15)14-6-2-5-13(20)11-14/h2,4-7,10-12H,3,8-9H2,1H3,(H,21,25)
InChIKeyVXYQVAAFOAMCND-UHFFFAOYSA-N
MW387.82 g/mol
LogP3.47
Rot. Bonds7

About methyl 4-[[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]amino]butanoate

methyl 4-[[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]amino]butanoate (PubChem CID 32614568) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is methyl 4-[[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]amino]butanoate
PubChem CID32614568
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Namemethyl 4-[[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C19H18ClN3O4/c1-26-18(24)8-3-9-21-19(25)15-12-16(17-7-4-10-27-17)23(22-15)14-6-2-5-13(20)11-14/h2,4-7,10-12H,3,8-9H2,1H3,(H,21,25)
InChIKeyVXYQVAAFOAMCND-UHFFFAOYSA-N
XLogP3.47
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-5-(furan-2-yl)-N-prop-2-enylpyrazole-3-carboxamide
CID 32738812
methyl N-[4-[[[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate
CID 55845539
1-(3-chlorophenyl)-5-(furan-2-yl)-N-[2-oxo-2-(prop-2-ynylamino)ethyl]pyrazole-3-carboxamide
CID 49395004
1-(3-chlorophenyl)-N,N-diethyl-5-(furan-2-yl)pyrazole-3-carboxamide
CID 34838039
1-(3-chlorophenyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-5-(furan-2-yl)pyrazole-3-carboxamide
CID 47086851
1-(3-chlorophenyl)-5-(furan-2-yl)-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
CID 25333179
N-(3-acetamidophenyl)-1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxamide
CID 55514182
1-(3-chlorophenyl)-N-(4,5-dimethoxy-2-methylphenyl)-5-(furan-2-yl)pyrazole-3-carboxamide
CID 55514272
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-(furan-2-yl)pyrazole-3-carboxamide
CID 112811290
N-(4-acetyl-1,3-thiazol-2-yl)-1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxamide
CID 52554967
methyl 2-[[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55519428
1-(3-chlorophenyl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-(furan-2-yl)pyrazole-3-carbohydrazide
CID 32617649

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]amino]butanoate (CID 32614568) is methyl 4-[[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]amino]butanoate is COC(=O)CCCNC(=O)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of methyl 4-[[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]amino]butanoate?
The InChIKey is VXYQVAAFOAMCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-26-18(24)8-3-9-21-19(25)15-12-16(17-7-4-10-27-17)23(22-15)14-6-2-5-13(20)11-14/h2,4-7,10-12H,3,8-9H2,1H3,(H,21,25).
What are the key properties of methyl 4-[[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]amino]butanoate?
methyl 4-[[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]amino]butanoate has a molecular weight of 387.82 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(3-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carbonyl]amino]butanoate is sourced from PubChem (CID 32614568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).