(4-chlorophenyl) 5-amino-1-methylpyrazole-4-carboxylate

C11H10ClN3O2 — CID 117213683

IUPAC(4-chlorophenyl) 5-amino-1-methylpyrazole-4-carboxylate
SMILESCn1ncc(C(=O)Oc2ccc(Cl)cc2)c1N
InChIInChI=1S/C11H10ClN3O2/c1-15-10(13)9(6-14-15)11(16)17-8-4-2-7(12)3-5-8/h2-6H,13H2,1H3
InChIKeyBKJODGSHPMYCRR-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.87
Rot. Bonds2

About (4-chlorophenyl) 5-amino-1-methylpyrazole-4-carboxylate

(4-chlorophenyl) 5-amino-1-methylpyrazole-4-carboxylate (PubChem CID 117213683) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is (4-chlorophenyl) 5-amino-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 5-amino-1-methylpyrazole-4-carboxylate
PubChem CID117213683
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name(4-chlorophenyl) 5-amino-1-methylpyrazole-4-carboxylate
SMILESCn1ncc(C(=O)Oc2ccc(Cl)cc2)c1N
InChIInChI=1S/C11H10ClN3O2/c1-15-10(13)9(6-14-15)11(16)17-8-4-2-7(12)3-5-8/h2-6H,13H2,1H3
InChIKeyBKJODGSHPMYCRR-UHFFFAOYSA-N
XLogP1.87
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-chlorophenyl) 5-amino-1-methylpyrazole-4-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

5-amino-N'-(4-chlorophenyl)-1-methylpyrazole-4-carbohydrazide
CID 176657421
(4-chlorophenyl) 3-amino-1-methylpyrazole-5-carboxylate
CID 117218391
propan-2-yl 5-amino-1-methylpyrazole-4-carboxylate
CID 52911784
(5-amino-1-methylpyrazol-4-yl)-(2-chlorophenyl)methanone
CID 65360377
(5-amino-1-methylpyrazol-4-yl)-(2-chlorothiophen-3-yl)methanone
CID 131048993
1-(5-amino-1-methylpyrazol-4-yl)-2-(2,5-dichlorophenyl)ethanone
CID 65360640
5-amino-N-(2-chloro-5-methoxyphenyl)-1-methylpyrazole-4-carboxamide
CID 115330655
[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone
CID 3639099
ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 778101
(4-chlorophenyl) 5-aminopyrazine-2-carboxylate
CID 117213165
ethane;ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 144730846
bis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate
CID 141451535

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 5-amino-1-methylpyrazole-4-carboxylate?
The IUPAC name of (4-chlorophenyl) 5-amino-1-methylpyrazole-4-carboxylate (CID 117213683) is (4-chlorophenyl) 5-amino-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 5-amino-1-methylpyrazole-4-carboxylate?
The canonical SMILES for (4-chlorophenyl) 5-amino-1-methylpyrazole-4-carboxylate is Cn1ncc(C(=O)Oc2ccc(Cl)cc2)c1N.
What is the InChIKey of (4-chlorophenyl) 5-amino-1-methylpyrazole-4-carboxylate?
The InChIKey is BKJODGSHPMYCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-15-10(13)9(6-14-15)11(16)17-8-4-2-7(12)3-5-8/h2-6H,13H2,1H3.
What are the key properties of (4-chlorophenyl) 5-amino-1-methylpyrazole-4-carboxylate?
(4-chlorophenyl) 5-amino-1-methylpyrazole-4-carboxylate has a molecular weight of 251.67 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 5-amino-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 117213683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).