3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid

C17H14N4O3 — CID 2103957

IUPAC3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid
SMILESCOc1ccc(-c2nn(CCC(=O)O)cc2C=C(C#N)C#N)cc1
InChIInChI=1S/C17H14N4O3/c1-24-15-4-2-13(3-5-15)17-14(8-12(9-18)10-19)11-21(20-17)7-6-16(22)23/h2-5,8,11H,6-7H2,1H3,(H,22,23)
InChIKeyDLRSWJCMIPTSTD-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.46
Rot. Bonds6

About 3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid

3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid (PubChem CID 2103957) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid
PubChem CID2103957
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid
SMILESCOc1ccc(-c2nn(CCC(=O)O)cc2C=C(C#N)C#N)cc1
InChIInChI=1S/C17H14N4O3/c1-24-15-4-2-13(3-5-15)17-14(8-12(9-18)10-19)11-21(20-17)7-6-16(22)23/h2-5,8,11H,6-7H2,1H3,(H,22,23)
InChIKeyDLRSWJCMIPTSTD-UHFFFAOYSA-N
XLogP2.46
TPSA111.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 2512413
3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate
CID 7041410
3-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid
CID 6072177
3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid
CID 7165581
3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2389804
3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
CID 2389808
3-[3-(3,4-dimethoxyphenyl)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
CID 4099769
3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266299
(E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2513247
3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
CID 2389793
3-[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid
CID 2389841
3-(4-methoxyphenyl)-1-(3-methylbutyl)pyrazole-4-carbaldehyde
CID 61414817

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid (CID 2103957) is 3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid is COc1ccc(-c2nn(CCC(=O)O)cc2C=C(C#N)C#N)cc1.
What is the InChIKey of 3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid?
The InChIKey is DLRSWJCMIPTSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-24-15-4-2-13(3-5-15)17-14(8-12(9-18)10-19)11-21(20-17)7-6-16(22)23/h2-5,8,11H,6-7H2,1H3,(H,22,23).
What are the key properties of 3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid?
3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid has a molecular weight of 322.32 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 2103957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).