methyl 5-amino-1-(4-methylphenyl)pyrazole-4-carboxylate

C12H13N3O2 — CID 20967246

IUPACmethyl 5-amino-1-(4-methylphenyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccc(C)cc2)c1N
InChIInChI=1S/C12H13N3O2/c1-8-3-5-9(6-4-8)15-11(13)10(7-14-15)12(16)17-2/h3-7H,13H2,1-2H3
InChIKeyKPVVKQBYNMLXEG-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.55
Rot. Bonds2

About methyl 5-amino-1-(4-methylphenyl)pyrazole-4-carboxylate

methyl 5-amino-1-(4-methylphenyl)pyrazole-4-carboxylate (PubChem CID 20967246) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 5-amino-1-(4-methylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-(4-methylphenyl)pyrazole-4-carboxylate
PubChem CID20967246
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Namemethyl 5-amino-1-(4-methylphenyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccc(C)cc2)c1N
InChIInChI=1S/C12H13N3O2/c1-8-3-5-9(6-4-8)15-11(13)10(7-14-15)12(16)17-2/h3-7H,13H2,1-2H3
InChIKeyKPVVKQBYNMLXEG-UHFFFAOYSA-N
XLogP1.55
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
CID 85270
5-amino-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 746814
ethyl 5-amino-1-(3,5-dimethylphenyl)-1H-pyrazole-4-carboxylate
CID 2111481
Ethyl 5-(2,2,3,3,4,4,4-heptafluorobutanamido)-1-phenyl-1H-pyrazole-4-carboxylate
CID 1756117
5-Amino-1-phenyl-4-pyrazolecarboxamide
CID 1802
ethyl 5-amino-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 2727506
Methyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
CID 4191879
Ethyl 5-amino-1-(4-methylphenyl)-1H-pyrazole-4-carboxylate
CID 703785
Pyrazolo(3,4-d)(1,3)oxazin-4(1H)-one, 1,6-diphenyl-
CID 692942
Ethyl 5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carboxylate
CID 757292
ethyl 5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
CID 688689
(4-Oxo-1-p-tolyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetic acid methyl ester
CID 1433589

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-(4-methylphenyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-(4-methylphenyl)pyrazole-4-carboxylate (CID 20967246) is methyl 5-amino-1-(4-methylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-(4-methylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-(4-methylphenyl)pyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccc(C)cc2)c1N.
What is the InChIKey of methyl 5-amino-1-(4-methylphenyl)pyrazole-4-carboxylate?
The InChIKey is KPVVKQBYNMLXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8-3-5-9(6-4-8)15-11(13)10(7-14-15)12(16)17-2/h3-7H,13H2,1-2H3.
What are the key properties of methyl 5-amino-1-(4-methylphenyl)pyrazole-4-carboxylate?
methyl 5-amino-1-(4-methylphenyl)pyrazole-4-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-(4-methylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 20967246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).