methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate

C13H11ClN4O2 — CID 107344760

IUPACmethyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(C#N)cc2Cl)cc1N
InChIInChI=1S/C13H11ClN4O2/c1-20-13(19)12-11(16)7-18(17-12)6-9-3-2-8(5-15)4-10(9)14/h2-4,7H,6,16H2,1H3
InChIKeyVVXVOWOMYBGZLD-UHFFFAOYSA-N
MW290.71 g/mol
LogP1.83
Rot. Bonds3

About methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate

methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate (PubChem CID 107344760) has the molecular formula C13H11ClN4O2 and a molecular weight of 290.71 g/mol. Its IUPAC name is methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate
PubChem CID107344760
Molecular FormulaC13H11ClN4O2
Molecular Weight290.71 g/mol
Exact Mass290.06
IUPAC Namemethyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(C#N)cc2Cl)cc1N
InChIInChI=1S/C13H11ClN4O2/c1-20-13(19)12-11(16)7-18(17-12)6-9-3-2-8(5-15)4-10(9)14/h2-4,7H,6,16H2,1H3
InChIKeyVVXVOWOMYBGZLD-UHFFFAOYSA-N
XLogP1.83
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate 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

methyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate
CID 107344600
4-amino-1-[(4-cyano-2-methylphenyl)methyl]pyrazole-3-carboxamide
CID 107345349
ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344895
methyl 4-amino-1-[(2-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344394
methyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
CID 102668736
methyl 4-amino-1-[(2,3-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344693
4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile
CID 102665194
methyl 4-amino-1-[(3-hydroxyphenyl)methyl]pyrazole-3-carboxylate
CID 107344709
methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate
CID 107346194
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268
methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate
CID 102668383
3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile
CID 102665656

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate (CID 107344760) is methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate is COC(=O)c1nn(Cc2ccc(C#N)cc2Cl)cc1N.
What is the InChIKey of methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is VVXVOWOMYBGZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2/c1-20-13(19)12-11(16)7-18(17-12)6-9-3-2-8(5-15)4-10(9)14/h2-4,7H,6,16H2,1H3.
What are the key properties of methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate?
methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 290.71 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-[(2-chloro-4-cyanophenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 107344760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).