(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid

C19H16N2O2 — CID 156700548

IUPAC(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)c1
InChIInChI=1S/C19H16N2O2/c1-14-6-5-7-15(12-14)19-16(10-11-18(22)23)13-21(20-19)17-8-3-2-4-9-17/h2-13H,1H3,(H,22,23)/b11-10+
InChIKeyKOIJVLWGEWXMIE-ZHACJKMWSA-N
MW304.35 g/mol
LogP3.95
Rot. Bonds4

About (E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 156700548) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
PubChem CID156700548
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)c1
InChIInChI=1S/C19H16N2O2/c1-14-6-5-7-15(12-14)19-16(10-11-18(22)23)13-21(20-19)17-8-3-2-4-9-17/h2-13H,1H3,(H,22,23)/b11-10+
InChIKeyKOIJVLWGEWXMIE-ZHACJKMWSA-N
XLogP3.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043
phenyl (Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2423672
3-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-N,N-diethylprop-2-enamide
CID 1322616
(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]-2-methylsulfonylprop-2-enenitrile
CID 8828486
ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2175221
3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 4155279
N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tetradecanamide
CID 124632202
N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]cyclohexanecarboxamide
CID 51061602
(E)-1-(4-methylphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 18228455

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid (CID 156700548) is (E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid is Cc1cccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is KOIJVLWGEWXMIE-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-14-6-5-7-15(12-14)19-16(10-11-18(22)23)13-21(20-19)17-8-3-2-4-9-17/h2-13H,1H3,(H,22,23)/b11-10+.
What are the key properties of (E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 304.35 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 156700548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).