ethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate

C18H17N3O2 — CID 12886956

IUPACethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1-c1ccc(N)cc1
InChIInChI=1S/C18H17N3O2/c1-2-23-18(22)17-16(13-8-10-14(19)11-9-13)12-21(20-17)15-6-4-3-5-7-15/h3-12H,2,19H2,1H3
InChIKeyLEWDRFAKTLEBBM-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.30
Rot. Bonds4

About ethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate

ethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate (PubChem CID 12886956) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate
PubChem CID12886956
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Nameethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1-c1ccc(N)cc1
InChIInChI=1S/C18H17N3O2/c1-2-23-18(22)17-16(13-8-10-14(19)11-9-13)12-21(20-17)15-6-4-3-5-7-15/h3-12H,2,19H2,1H3
InChIKeyLEWDRFAKTLEBBM-UHFFFAOYSA-N
XLogP3.30
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.30
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

ethyl 1-(4-aminophenyl)-4-phenylpyrazole-3-carboxylate
CID 89330372
ethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate
CID 175491386
ethyl 4-cyclopropyl-1-phenylpyrazole-3-carboxylate
CID 22267745
ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate
CID 175260189
ethyl 4-(5-methyl-1-phenylpyrazole-4-carbonyl)-1-phenylpyrazole-3-carboxylate
CID 25148399
ethyl 1-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)pyrazole-3-carboxylate
CID 122522198
ethyl 3-bromo-1-phenylpyrazole-4-carboxylate
CID 121014552
ethyl 1-(3,4-difluorophenyl)-4-(3-ethoxycarbonylphenyl)pyrazole-3-carboxylate
CID 89464679
4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylic acid
CID 1478012
ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866779
ethyl 1-pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 153370153
(E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 28811169

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate (CID 12886956) is ethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1-c1ccc(N)cc1.
What is the InChIKey of ethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is LEWDRFAKTLEBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-2-23-18(22)17-16(13-8-10-14(19)11-9-13)12-21(20-17)15-6-4-3-5-7-15/h3-12H,2,19H2,1H3.
What are the key properties of ethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate?
ethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 12886956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).