cyclopropylmethoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate

C15H17N3O3 — CID 106930469

IUPACcyclopropylmethoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate
SMILESNc1cccc(-n2ccc(C(=O)OCOCC3CC3)n2)c1
InChIInChI=1S/C15H17N3O3/c16-12-2-1-3-13(8-12)18-7-6-14(17-18)15(19)21-10-20-9-11-4-5-11/h1-3,6-8,11H,4-5,9-10,16H2
InChIKeyKOSFEJYBQIUFKL-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.00
Rot. Bonds6

About cyclopropylmethoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate

cyclopropylmethoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate (PubChem CID 106930469) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is cyclopropylmethoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namecyclopropylmethoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate
PubChem CID106930469
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Namecyclopropylmethoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate
SMILESNc1cccc(-n2ccc(C(=O)OCOCC3CC3)n2)c1
InChIInChI=1S/C15H17N3O3/c16-12-2-1-3-13(8-12)18-7-6-14(17-18)15(19)21-10-20-9-11-4-5-11/h1-3,6-8,11H,4-5,9-10,16H2
InChIKeyKOSFEJYBQIUFKL-UHFFFAOYSA-N
XLogP2.00
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-1H-pyrazole-3-carboxylic acid phenylcarbamoylmethyl ester
CID 3890361
1-Phenyl-1H-pyrazole-3-carboxylic acid
CID 12370874
2-Methyl-2H-pyrazole-3-carboxylic acid phenylcarbamoylmethyl ester
CID 4536747
ethyl 4-formyl-1-phenyl-1H-pyrazole-3-carboxylate
CID 28811132
methyl 1-(2-fluorophenyl)-1H-pyrazole-3-carboxylate
CID 75481699
methyl 1-phenyl-1H-pyrazole-3-carboxylate
CID 827522
Ethyl 1-phenyl-1H-pyrazole-3-carboxylate
CID 6424672
Ethyl 1-phenyl-1H-pyrazole-5-carboxylate
CID 6424675
Ethyl 4-methyl-1-phenyl-1H-pyrazole-5-carboxylate
CID 15857558
Methyl 1-(4-fluorophenyl)-1H-pyrazole-3-carboxylate
CID 91700551
1-(3-aminophenyl)-1H-pyrazole-3-carboxylic acid
CID 39870253
ethyl 4-[(hydroxyimino)methyl]-1-phenyl-1H-pyrazole-3-carboxylate
CID 42962777

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate?
The IUPAC name of cyclopropylmethoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate (CID 106930469) is cyclopropylmethoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for cyclopropylmethoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate?
The canonical SMILES for cyclopropylmethoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate is Nc1cccc(-n2ccc(C(=O)OCOCC3CC3)n2)c1.
What is the InChIKey of cyclopropylmethoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate?
The InChIKey is KOSFEJYBQIUFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-12-2-1-3-13(8-12)18-7-6-14(17-18)15(19)21-10-20-9-11-4-5-11/h1-3,6-8,11H,4-5,9-10,16H2.
What are the key properties of cyclopropylmethoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate?
cyclopropylmethoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 106930469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).