methyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-carboxylate

C16H12ClN5O2 — CID 168547714

IUPACmethyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-n2cccn2)c(Cl)c1
InChIInChI=1S/C16H12ClN5O2/c1-24-16(23)15-14(19)10(8-18)9-21(15)11-3-4-13(12(17)7-11)22-6-2-5-20-22/h2-7,9H,19H2,1H3
InChIKeyKXRRTYADBVNPMJ-UHFFFAOYSA-N
MW341.76 g/mol
LogP2.56
Rot. Bonds3

About methyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-carboxylate (PubChem CID 168547714) has the molecular formula C16H12ClN5O2 and a molecular weight of 341.76 g/mol. Its IUPAC name is methyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-carboxylate
PubChem CID168547714
Molecular FormulaC16H12ClN5O2
Molecular Weight341.76 g/mol
Exact Mass341.07
IUPAC Namemethyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-n2cccn2)c(Cl)c1
InChIInChI=1S/C16H12ClN5O2/c1-24-16(23)15-14(19)10(8-18)9-21(15)11-3-4-13(12(17)7-11)22-6-2-5-20-22/h2-7,9H,19H2,1H3
InChIKeyKXRRTYADBVNPMJ-UHFFFAOYSA-N
XLogP2.56
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-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 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545761
methyl 3-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168511777
methyl 3-amino-1-[3-chloro-4-(2-methylpropanoylamino)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547198
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547504
methyl 3-amino-1-(4-chloro-2-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168511790
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546286
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 1-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168547408

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-carboxylate (CID 168547714) is methyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(-n2cccn2)c(Cl)c1.
What is the InChIKey of methyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-carboxylate?
The InChIKey is KXRRTYADBVNPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O2/c1-24-16(23)15-14(19)10(8-18)9-21(15)11-3-4-13(12(17)7-11)22-6-2-5-20-22/h2-7,9H,19H2,1H3.
What are the key properties of methyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-carboxylate has a molecular weight of 341.76 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-(3-chloro-4-pyrazol-1-ylphenyl)-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168547714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).