dimethyl 5-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzene-1,3-dicarboxylate

C19H16ClN3O6 — CID 653325

IUPACdimethyl 5-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc(C(=O)OC)c1
InChIInChI=1S/C19H16ClN3O6/c1-27-18(25)11-5-12(19(26)28-2)7-14(6-11)22-17(24)16-4-3-15(29-16)10-23-9-13(20)8-21-23/h3-9H,10H2,1-2H3,(H,22,24)
InChIKeyPPXSKTROKHFPHW-UHFFFAOYSA-N
MW417.81 g/mol
LogP3.00
Rot. Bonds6

About dimethyl 5-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 653325) has the molecular formula C19H16ClN3O6 and a molecular weight of 417.81 g/mol. Its IUPAC name is dimethyl 5-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID653325
Molecular FormulaC19H16ClN3O6
Molecular Weight417.81 g/mol
Exact Mass417.07
IUPAC Namedimethyl 5-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc(C(=O)OC)c1
InChIInChI=1S/C19H16ClN3O6/c1-27-18(25)11-5-12(19(26)28-2)7-14(6-11)22-17(24)16-4-3-15(29-16)10-23-9-13(20)8-21-23/h3-9H,10H2,1-2H3,(H,22,24)
InChIKeyPPXSKTROKHFPHW-UHFFFAOYSA-N
XLogP3.00
TPSA112.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.81
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-bromopyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 1022956
5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(3-ethylphenyl)-2-furamide
CID 1224519
methyl 3-{[5-({4-nitro-1H-pyrazol-1-yl}methyl)-2-furoyl]amino}-4-methylbenzoate
CID 1225366
methyl 2-({5-[(4-chloro-1H-pyrazol-1-yl)methyl]-2-furoyl}amino)benzoate
CID 3153926
3-({5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoyl}amino)-4-methylbenzoic acid
CID 4695206
5-[(4-chloropyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 892212
(R)-N-(3-(5-(1-cyclohexyl-2-(methylamino)-2-oxoethylcarbamoyl)furan-2-yl)benzyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 46934733
5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(3,5-dimethylphenyl)-2-furamide
CID 994876
5-[(4-bromo-1H-pyrazol-1-yl)methyl]-N-(4-methylphenyl)-2-furamide
CID 1017772
Ethyl 3-[(2-ethyl-8-methyl-4,5-dihydrofuro[2,3-g]indazole-7-carbonyl)amino]benzoate
CID 16018166
5-[(4-chloro-1H-pyrazol-1-yl)methyl]-N-(2,4-dimethylphenyl)-2-furamide
CID 1225417
[2-(methylamino)-2-oxoethyl] (E)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2113786

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzene-1,3-dicarboxylate (CID 653325) is dimethyl 5-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is PPXSKTROKHFPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O6/c1-27-18(25)11-5-12(19(26)28-2)7-14(6-11)22-17(24)16-4-3-15(29-16)10-23-9-13(20)8-21-23/h3-9H,10H2,1-2H3,(H,22,24).
What are the key properties of dimethyl 5-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 417.81 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 653325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).