(Z)-3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enoic acid

C15H12ClN3O2 — CID 75534500

IUPAC(Z)-3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enoic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1/C=C(/C#N)C(=O)O
InChIInChI=1S/C15H12ClN3O2/c1-9-14(7-11(8-17)15(20)21)10(2)19(18-9)13-5-3-12(16)4-6-13/h3-7H,1-2H3,(H,20,21)/b11-7-
InChIKeyUOHIGZRZDCOKCO-XFFZJAGNSA-N
MW301.73 g/mol
LogP3.13
Rot. Bonds3

About (Z)-3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enoic acid

(Z)-3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enoic acid (PubChem CID 75534500) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is (Z)-3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enoic acid
PubChem CID75534500
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name(Z)-3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enoic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1/C=C(/C#N)C(=O)O
InChIInChI=1S/C15H12ClN3O2/c1-9-14(7-11(8-17)15(20)21)10(2)19(18-9)13-5-3-12(16)4-6-13/h3-7H,1-2H3,(H,20,21)/b11-7-
InChIKeyUOHIGZRZDCOKCO-XFFZJAGNSA-N
XLogP3.13
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enoic acid (CID 75534500) is (Z)-3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enoic acid is Cc1nn(-c2ccc(Cl)cc2)c(C)c1/C=C(/C#N)C(=O)O.
What is the InChIKey of (Z)-3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is UOHIGZRZDCOKCO-XFFZJAGNSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-9-14(7-11(8-17)15(20)21)10(2)19(18-9)13-5-3-12(16)4-6-13/h3-7H,1-2H3,(H,20,21)/b11-7-.
What are the key properties of (Z)-3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enoic acid?
(Z)-3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 301.73 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 75534500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).