pentan-2-yl 1-(3-aminophenyl)pyrazole-3-carboxylate

C15H19N3O2 — CID 102983084

IUPACpentan-2-yl 1-(3-aminophenyl)pyrazole-3-carboxylate
SMILESCCCC(C)OC(=O)c1ccn(-c2cccc(N)c2)n1
InChIInChI=1S/C15H19N3O2/c1-3-5-11(2)20-15(19)14-8-9-18(17-14)13-7-4-6-12(16)10-13/h4,6-11H,3,5,16H2,1-2H3
InChIKeyLQFUDECSYZTHGB-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.80
Rot. Bonds5

About pentan-2-yl 1-(3-aminophenyl)pyrazole-3-carboxylate

pentan-2-yl 1-(3-aminophenyl)pyrazole-3-carboxylate (PubChem CID 102983084) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is pentan-2-yl 1-(3-aminophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namepentan-2-yl 1-(3-aminophenyl)pyrazole-3-carboxylate
PubChem CID102983084
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namepentan-2-yl 1-(3-aminophenyl)pyrazole-3-carboxylate
SMILESCCCC(C)OC(=O)c1ccn(-c2cccc(N)c2)n1
InChIInChI=1S/C15H19N3O2/c1-3-5-11(2)20-15(19)14-8-9-18(17-14)13-7-4-6-12(16)10-13/h4,6-11H,3,5,16H2,1-2H3
InChIKeyLQFUDECSYZTHGB-UHFFFAOYSA-N
XLogP2.80
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate
CID 65365024
1-(3-aminophenyl)-N-propan-2-ylpyrazole-3-carboxamide
CID 43475412
1-(3-aminophenyl)-N-propylpyrazole-3-carboxamide
CID 43475405
cyclobutyl 1-(3-aminophenyl)pyrazole-3-carboxylate
CID 62383833
cyclopropylmethoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate
CID 106930469
1-(3-aminophenyl)-N-(3-hydroxy-2-methylpropyl)pyrazole-3-carboxamide
CID 65032072
1-(3-aminophenyl)-N-(1,3-dihydroxypropan-2-yl)pyrazole-3-carboxamide
CID 65310413
(1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 62899699
[1-(3-aminophenyl)pyrazol-3-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 107209960
pentan-2-yl N-(3-aminophenyl)carbamate
CID 102982916
pentan-2-yl 4-amino-1-methylpyrrole-2-carboxylate
CID 102983089
3-methyl-1-(1-phenylpyrazol-3-yl)hexan-1-one
CID 105091340

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 1-(3-aminophenyl)pyrazole-3-carboxylate?
The IUPAC name of pentan-2-yl 1-(3-aminophenyl)pyrazole-3-carboxylate (CID 102983084) is pentan-2-yl 1-(3-aminophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for pentan-2-yl 1-(3-aminophenyl)pyrazole-3-carboxylate?
The canonical SMILES for pentan-2-yl 1-(3-aminophenyl)pyrazole-3-carboxylate is CCCC(C)OC(=O)c1ccn(-c2cccc(N)c2)n1.
What is the InChIKey of pentan-2-yl 1-(3-aminophenyl)pyrazole-3-carboxylate?
The InChIKey is LQFUDECSYZTHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-5-11(2)20-15(19)14-8-9-18(17-14)13-7-4-6-12(16)10-13/h4,6-11H,3,5,16H2,1-2H3.
What are the key properties of pentan-2-yl 1-(3-aminophenyl)pyrazole-3-carboxylate?
pentan-2-yl 1-(3-aminophenyl)pyrazole-3-carboxylate has a molecular weight of 273.34 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 1-(3-aminophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 102983084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).