(4Z)-6-(4-chloropyrazol-1-yl)-4-methyl-3-propan-2-ylidenehepta-4,6-dienoic acid

C14H17ClN2O2 — CID 142974439

IUPAC(4Z)-6-(4-chloropyrazol-1-yl)-4-methyl-3-propan-2-ylidenehepta-4,6-dienoic acid
SMILESC=C(/C=C(/C)C(CC(=O)O)=C(C)C)n1cc(Cl)cn1
InChIInChI=1S/C14H17ClN2O2/c1-9(2)13(6-14(18)19)10(3)5-11(4)17-8-12(15)7-16-17/h5,7-8H,4,6H2,1-3H3,(H,18,19)/b10-5-
InChIKeyXUMFPKNZHXSRRA-YHYXMXQVSA-N
MW280.75 g/mol
LogP3.76
Rot. Bonds5

About (4Z)-6-(4-chloropyrazol-1-yl)-4-methyl-3-propan-2-ylidenehepta-4,6-dienoic acid

(4Z)-6-(4-chloropyrazol-1-yl)-4-methyl-3-propan-2-ylidenehepta-4,6-dienoic acid (PubChem CID 142974439) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is (4Z)-6-(4-chloropyrazol-1-yl)-4-methyl-3-propan-2-ylidenehepta-4,6-dienoic acid.

Molecular Properties

Compound Name(4Z)-6-(4-chloropyrazol-1-yl)-4-methyl-3-propan-2-ylidenehepta-4,6-dienoic acid
PubChem CID142974439
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name(4Z)-6-(4-chloropyrazol-1-yl)-4-methyl-3-propan-2-ylidenehepta-4,6-dienoic acid
SMILESC=C(/C=C(/C)C(CC(=O)O)=C(C)C)n1cc(Cl)cn1
InChIInChI=1S/C14H17ClN2O2/c1-9(2)13(6-14(18)19)10(3)5-11(4)17-8-12(15)7-16-17/h5,7-8H,4,6H2,1-3H3,(H,18,19)/b10-5-
InChIKeyXUMFPKNZHXSRRA-YHYXMXQVSA-N
XLogP3.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-6-(4-chloropyrazol-1-yl)-4-methyl-3-propan-2-ylidenehepta-4,6-dienoic acid?
The IUPAC name of (4Z)-6-(4-chloropyrazol-1-yl)-4-methyl-3-propan-2-ylidenehepta-4,6-dienoic acid (CID 142974439) is (4Z)-6-(4-chloropyrazol-1-yl)-4-methyl-3-propan-2-ylidenehepta-4,6-dienoic acid.
What is the SMILES notation for (4Z)-6-(4-chloropyrazol-1-yl)-4-methyl-3-propan-2-ylidenehepta-4,6-dienoic acid?
The canonical SMILES for (4Z)-6-(4-chloropyrazol-1-yl)-4-methyl-3-propan-2-ylidenehepta-4,6-dienoic acid is C=C(/C=C(/C)C(CC(=O)O)=C(C)C)n1cc(Cl)cn1.
What is the InChIKey of (4Z)-6-(4-chloropyrazol-1-yl)-4-methyl-3-propan-2-ylidenehepta-4,6-dienoic acid?
The InChIKey is XUMFPKNZHXSRRA-YHYXMXQVSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-9(2)13(6-14(18)19)10(3)5-11(4)17-8-12(15)7-16-17/h5,7-8H,4,6H2,1-3H3,(H,18,19)/b10-5-.
What are the key properties of (4Z)-6-(4-chloropyrazol-1-yl)-4-methyl-3-propan-2-ylidenehepta-4,6-dienoic acid?
(4Z)-6-(4-chloropyrazol-1-yl)-4-methyl-3-propan-2-ylidenehepta-4,6-dienoic acid has a molecular weight of 280.75 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-6-(4-chloropyrazol-1-yl)-4-methyl-3-propan-2-ylidenehepta-4,6-dienoic acid is sourced from PubChem (CID 142974439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).