2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid

C15H13N3O2 — CID 3795472

IUPAC2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1C=C(C#N)C(=O)O
InChIInChI=1S/C15H13N3O2/c1-10-14(8-12(9-16)15(19)20)11(2)18(17-10)13-6-4-3-5-7-13/h3-8H,1-2H3,(H,19,20)
InChIKeyHIDLBQLEFFEYGZ-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.48
Rot. Bonds3

About 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid

2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 3795472) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
PubChem CID3795472
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1C=C(C#N)C(=O)O
InChIInChI=1S/C15H13N3O2/c1-10-14(8-12(9-16)15(19)20)11(2)18(17-10)13-6-4-3-5-7-13/h3-8H,1-2H3,(H,19,20)
InChIKeyHIDLBQLEFFEYGZ-UHFFFAOYSA-N
XLogP2.48
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 75534500
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile
CID 3771083
(E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile
CID 9337477
methyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 60601149
(Z)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyanoprop-2-enehydrazide
CID 10040556
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 4857341
(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid
CID 10541113
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 8865681
4-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 18284746
ethyl 2-cyano-3-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)prop-2-enoate
CID 3585965
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2490153

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid (CID 3795472) is 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid is Cc1nn(-c2ccccc2)c(C)c1C=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is HIDLBQLEFFEYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-10-14(8-12(9-16)15(19)20)11(2)18(17-10)13-6-4-3-5-7-13/h3-8H,1-2H3,(H,19,20).
What are the key properties of 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid?
2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 267.29 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 3795472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).