(4-chlorophenyl) 3-amino-1-methylpyrazole-5-carboxylate

C11H10ClN3O2 — CID 117218391

IUPAC(4-chlorophenyl) 3-amino-1-methylpyrazole-5-carboxylate
SMILESCn1nc(N)cc1C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3O2/c1-15-9(6-10(13)14-15)11(16)17-8-4-2-7(12)3-5-8/h2-6H,1H3,(H2,13,14)
InChIKeyMLSPRFVJVOOISX-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.87
Rot. Bonds2

About (4-chlorophenyl) 3-amino-1-methylpyrazole-5-carboxylate

(4-chlorophenyl) 3-amino-1-methylpyrazole-5-carboxylate (PubChem CID 117218391) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is (4-chlorophenyl) 3-amino-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 3-amino-1-methylpyrazole-5-carboxylate
PubChem CID117218391
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name(4-chlorophenyl) 3-amino-1-methylpyrazole-5-carboxylate
SMILESCn1nc(N)cc1C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN3O2/c1-15-9(6-10(13)14-15)11(16)17-8-4-2-7(12)3-5-8/h2-6H,1H3,(H2,13,14)
InChIKeyMLSPRFVJVOOISX-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'}

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Related Compounds

[4-(trifluoromethyl)phenyl] 3-amino-1-methylpyrazole-5-carboxylate
CID 117218388
(4-chlorophenyl) 5-amino-1-methylpyrazole-4-carboxylate
CID 117213683
prop-2-ynyl 3-amino-1-methylpyrazole-5-carboxylate
CID 130744045
phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117218497
ethyl 3-amino-1-(4-chlorophenyl)pyrazole-5-carboxylate
CID 177207575
(4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 2667172
(4-chlorophenyl) 5-aminopyrazine-2-carboxylate
CID 117213165
3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid
CID 117215568
methyl 3-[[4-(4-chlorophenoxy)phenyl]sulfonylamino]-1-methylpyrazole-5-carboxylate
CID 166330541
(4-acetylphenyl) 3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 46358457
(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
(4-chlorophenyl) acetate
CID 13410

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3-amino-1-methylpyrazole-5-carboxylate?
The IUPAC name of (4-chlorophenyl) 3-amino-1-methylpyrazole-5-carboxylate (CID 117218391) is (4-chlorophenyl) 3-amino-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 3-amino-1-methylpyrazole-5-carboxylate?
The canonical SMILES for (4-chlorophenyl) 3-amino-1-methylpyrazole-5-carboxylate is Cn1nc(N)cc1C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 3-amino-1-methylpyrazole-5-carboxylate?
The InChIKey is MLSPRFVJVOOISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-15-9(6-10(13)14-15)11(16)17-8-4-2-7(12)3-5-8/h2-6H,1H3,(H2,13,14).
What are the key properties of (4-chlorophenyl) 3-amino-1-methylpyrazole-5-carboxylate?
(4-chlorophenyl) 3-amino-1-methylpyrazole-5-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) 3-amino-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 117218391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).