3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoate

C18H16N3O2- — CID 2377175

IUPAC3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoate
SMILESNc1cccc(-c2nn(-c3ccccc3)cc2CCC(=O)[O-])c1
InChIInChI=1S/C18H17N3O2/c19-15-6-4-5-13(11-15)18-14(9-10-17(22)23)12-21(20-18)16-7-2-1-3-8-16/h1-8,11-12H,9-10,19H2,(H,22,23)/p-1
InChIKeyJTPQSXJEXQMDHN-UHFFFAOYSA-M
MW306.35 g/mol
LogP1.80
Rot. Bonds5

About 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoate

3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoate (PubChem CID 2377175) has the molecular formula C18H16N3O2- and a molecular weight of 306.35 g/mol. Its IUPAC name is 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Name3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoate
PubChem CID2377175
Molecular FormulaC18H16N3O2-
Molecular Weight306.35 g/mol
Exact Mass306.12
IUPAC Name3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoate
SMILESNc1cccc(-c2nn(-c3ccccc3)cc2CCC(=O)[O-])c1
InChIInChI=1S/C18H17N3O2/c19-15-6-4-5-13(11-15)18-14(9-10-17(22)23)12-21(20-18)16-7-2-1-3-8-16/h1-8,11-12H,9-10,19H2,(H,22,23)/p-1
InChIKeyJTPQSXJEXQMDHN-UHFFFAOYSA-M
XLogP1.80
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.80
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

N-benzyl-3-(1,3-diphenylpyrazol-4-yl)propanamide
CID 46295888
1-(azepan-1-yl)-3-(1,3-diphenylpyrazol-4-yl)propan-1-one
CID 46295896
2-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)acetic acid
CID 20542687
5-(carbamoylamino)-N-[(1,3-diphenylpyrazol-4-yl)methyl]pentanamide
CID 31340751
[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate
CID 2902690
(2E)-2-[(1,3-diphenylpyrazole-4-carbonyl)hydrazinylidene]pentanedioate
CID 7859803
(1,3-diphenylpyrazol-4-yl)methyl 2-methoxyacetate
CID 7700000
3-(1,3-diphenylpyrazol-4-yl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 46295921
3-[1-(4-bromophenyl)-3-phenylpyrazol-4-yl]-N-methylsulfonylpropanamide
CID 164611152
(1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate
CID 7697736
CID 67048003
CID 67048003
(2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid
CID 46901840

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoate?
The IUPAC name of 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoate (CID 2377175) is 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoate.
What is the SMILES notation for 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoate?
The canonical SMILES for 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoate is Nc1cccc(-c2nn(-c3ccccc3)cc2CCC(=O)[O-])c1.
What is the InChIKey of 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoate?
The InChIKey is JTPQSXJEXQMDHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N3O2/c19-15-6-4-5-13(11-15)18-14(9-10-17(22)23)12-21(20-18)16-7-2-1-3-8-16/h1-8,11-12H,9-10,19H2,(H,22,23)/p-1.
What are the key properties of 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoate?
3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoate has a molecular weight of 306.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoate is sourced from PubChem (CID 2377175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).