1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one

C20H16F2N2O3 — CID 123242993

IUPAC1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2cc(C=CC(=O)c3ccc(F)c(F)c3)[nH]n2)cc1OC
InChIInChI=1S/C20H16F2N2O3/c1-26-19-8-4-12(10-20(19)27-2)17-11-14(23-24-17)5-7-18(25)13-3-6-15(21)16(22)9-13/h3-11H,1-2H3,(H,23,24)
InChIKeyNHMZKUFDTQAUJC-UHFFFAOYSA-N
MW370.36 g/mol
LogP4.27
Rot. Bonds6

About 1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one

1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one (PubChem CID 123242993) has the molecular formula C20H16F2N2O3 and a molecular weight of 370.36 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
PubChem CID123242993
Molecular FormulaC20H16F2N2O3
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2cc(C=CC(=O)c3ccc(F)c(F)c3)[nH]n2)cc1OC
InChIInChI=1S/C20H16F2N2O3/c1-26-19-8-4-12(10-20(19)27-2)17-11-14(23-24-17)5-7-18(25)13-3-6-15(21)16(22)9-13/h3-11H,1-2H3,(H,23,24)
InChIKeyNHMZKUFDTQAUJC-UHFFFAOYSA-N
XLogP4.27
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one (CID 123242993) is 1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one is COc1ccc(-c2cc(C=CC(=O)c3ccc(F)c(F)c3)[nH]n2)cc1OC.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The InChIKey is NHMZKUFDTQAUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O3/c1-26-19-8-4-12(10-20(19)27-2)17-11-14(23-24-17)5-7-18(25)13-3-6-15(21)16(22)9-13/h3-11H,1-2H3,(H,23,24).
What are the key properties of 1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one has a molecular weight of 370.36 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 123242993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).