3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid

C15H15ClN2O3 — CID 3695957

IUPAC3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCOc1cccc(Cn2nc(C)c(C=CC(=O)O)c2Cl)c1
InChIInChI=1S/C15H15ClN2O3/c1-10-13(6-7-14(19)20)15(16)18(17-10)9-11-4-3-5-12(8-11)21-2/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyGUUOOYJFTSAYCU-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.00
Rot. Bonds5

About 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid

3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 3695957) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid
PubChem CID3695957
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCOc1cccc(Cn2nc(C)c(C=CC(=O)O)c2Cl)c1
InChIInChI=1S/C15H15ClN2O3/c1-10-13(6-7-14(19)20)15(16)18(17-10)9-11-4-3-5-12(8-11)21-2/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyGUUOOYJFTSAYCU-UHFFFAOYSA-N
XLogP3.00
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 8865777
[(1R)-1-cyanoethyl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7830519
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
CID 8864886
[(2S)-1-amino-1-oxopropan-2-yl] (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7830513
(6-chloro-3-pyridinyl)methyl (E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 30752863
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9088503
benzyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913939
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 4780675
N-[(E)-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 42995979
2-oxopropyl 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 4665137
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
CID 47006188
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 26734762

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid (CID 3695957) is 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid is COc1cccc(Cn2nc(C)c(C=CC(=O)O)c2Cl)c1.
What is the InChIKey of 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is GUUOOYJFTSAYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-10-13(6-7-14(19)20)15(16)18(17-10)9-11-4-3-5-12(8-11)21-2/h3-8H,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid?
3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 306.75 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 3695957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).