(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid

C15H15ClN2O2 — CID 2113068

IUPAC(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)O)c2Cl)cc1
InChIInChI=1S/C15H15ClN2O2/c1-10-3-5-12(6-4-10)9-18-15(16)13(11(2)17-18)7-8-14(19)20/h3-8H,9H2,1-2H3,(H,19,20)/b8-7+
InChIKeyXBJMZXICJKUGKH-BQYQJAHWSA-N
MW290.75 g/mol
LogP3.30
Rot. Bonds4

About (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid

(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid (PubChem CID 2113068) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
PubChem CID2113068
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)O)c2Cl)cc1
InChIInChI=1S/C15H15ClN2O2/c1-10-3-5-12(6-4-10)9-18-15(16)13(11(2)17-18)7-8-14(19)20/h3-8H,9H2,1-2H3,(H,19,20)/b8-7+
InChIKeyXBJMZXICJKUGKH-BQYQJAHWSA-N
XLogP3.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid (CID 2113068) is (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)O)c2Cl)cc1.
What is the InChIKey of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is XBJMZXICJKUGKH-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-10-3-5-12(6-4-10)9-18-15(16)13(11(2)17-18)7-8-14(19)20/h3-8H,9H2,1-2H3,(H,19,20)/b8-7+.
What are the key properties of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 290.75 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 2113068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).