dimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate

C19H19F2N3O5 — CID 19530124

IUPACdimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)Cn2nc(C3CC3)cc2C(F)F)cc(C(=O)OC)c1
InChIInChI=1S/C19H19F2N3O5/c1-28-18(26)11-5-12(19(27)29-2)7-13(6-11)22-16(25)9-24-15(17(20)21)8-14(23-24)10-3-4-10/h5-8,10,17H,3-4,9H2,1-2H3,(H,22,25)
InChIKeyXCZUCLSJTDOGFU-UHFFFAOYSA-N
MW407.37 g/mol
LogP2.91
Rot. Bonds7

About dimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 19530124) has the molecular formula C19H19F2N3O5 and a molecular weight of 407.37 g/mol. Its IUPAC name is dimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID19530124
Molecular FormulaC19H19F2N3O5
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Namedimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)Cn2nc(C3CC3)cc2C(F)F)cc(C(=O)OC)c1
InChIInChI=1S/C19H19F2N3O5/c1-28-18(26)11-5-12(19(27)29-2)7-13(6-11)22-16(25)9-24-15(17(20)21)8-14(23-24)10-3-4-10/h5-8,10,17H,3-4,9H2,1-2H3,(H,22,25)
InChIKeyXCZUCLSJTDOGFU-UHFFFAOYSA-N
XLogP2.91
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19530182
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19530353
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 19530408
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)acetamide
CID 19530209
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
CID 19530246
N-[3-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19530365
ethyl 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetate
CID 7017150
propan-2-yl 2-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19530171
dimethyl 5-[[2-(3-methyl-5-nitropyrazol-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 19530422
propan-2-yl 5-carbamoyl-2-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19530192
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19530415
dimethyl 5-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19521769

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate (CID 19530124) is dimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)Cn2nc(C3CC3)cc2C(F)F)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is XCZUCLSJTDOGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O5/c1-28-18(26)11-5-12(19(27)29-2)7-13(6-11)22-16(25)9-24-15(17(20)21)8-14(23-24)10-3-4-10/h5-8,10,17H,3-4,9H2,1-2H3,(H,22,25).
What are the key properties of dimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 407.37 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 19530124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).