1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

C15H15ClN2O3 — CID 4776829

IUPAC1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2nn(C)cc2Cl)cc1OC
InChIInChI=1S/C15H15ClN2O3/c1-18-9-11(16)15(17-18)12(19)6-4-10-5-7-13(20-2)14(8-10)21-3/h4-9H,1-3H3
InChIKeyMFIUFOFXZNSIIF-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.99
Rot. Bonds5

About 1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 4776829) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID4776829
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2nn(C)cc2Cl)cc1OC
InChIInChI=1S/C15H15ClN2O3/c1-18-9-11(16)15(17-18)12(19)6-4-10-5-7-13(20-2)14(8-10)21-3/h4-9H,1-3H3
InChIKeyMFIUFOFXZNSIIF-UHFFFAOYSA-N
XLogP2.99
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19567282
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19567244
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 6211569
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19567406
1-(4-chloro-1-methylpyrazol-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4862993
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one
CID 19567364
(E)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19567411
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19567262
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 4866840
2-[4-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19567439
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 4776829) is 1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2nn(C)cc2Cl)cc1OC.
What is the InChIKey of 1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is MFIUFOFXZNSIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-18-9-11(16)15(17-18)12(19)6-4-10-5-7-13(20-2)14(8-10)21-3/h4-9H,1-3H3.
What are the key properties of 1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 306.75 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 4776829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).