(Z)-1-[3-(3,4-difluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione

C21H16F2N2O3 — CID 141462220

IUPAC(Z)-1-[3-(3,4-difluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione
SMILESCC(=O)/C=C\C(=O)c1cc(-c2ccc(F)c(F)c2)nn1-c1cccc(CO)c1
InChIInChI=1S/C21H16F2N2O3/c1-13(27)5-8-21(28)20-11-19(15-6-7-17(22)18(23)10-15)24-25(20)16-4-2-3-14(9-16)12-26/h2-11,26H,12H2,1H3/b8-5-
InChIKeyJPKCGGXGQHGERM-YVMONPNESA-N
MW382.37 g/mol
LogP3.64
Rot. Bonds6

About (Z)-1-[3-(3,4-difluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione

(Z)-1-[3-(3,4-difluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione (PubChem CID 141462220) has the molecular formula C21H16F2N2O3 and a molecular weight of 382.37 g/mol. Its IUPAC name is (Z)-1-[3-(3,4-difluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione.

Molecular Properties

Compound Name(Z)-1-[3-(3,4-difluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione
PubChem CID141462220
Molecular FormulaC21H16F2N2O3
Molecular Weight382.37 g/mol
Exact Mass382.11
IUPAC Name(Z)-1-[3-(3,4-difluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione
SMILESCC(=O)/C=C\C(=O)c1cc(-c2ccc(F)c(F)c2)nn1-c1cccc(CO)c1
InChIInChI=1S/C21H16F2N2O3/c1-13(27)5-8-21(28)20-11-19(15-6-7-17(22)18(23)10-15)24-25(20)16-4-2-3-14(9-16)12-26/h2-11,26H,12H2,1H3/b8-5-
InChIKeyJPKCGGXGQHGERM-YVMONPNESA-N
XLogP3.64
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 612274
1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477271
1-(3-Methylphenyl)-5-Phenyl-1h-Pyrazole-3-Carboxylic Acid
CID 869081
1-(3-(aminomethyl)phenyl)-N-(2-fluoro-3-(hydroxy(phenyl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355965
1-(3-(aminomethyl)phenyl)-N-(2-fluoro-5-(hydroxy(phenyl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665740
1-(2,4-Difluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylic acid
CID 3877688
AB-321/43115461
CID 1042669
2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(phenyl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 126689238
1-(4-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 750183
methyl 5-(4-fluorophenyl)-1-phenyl-1H-pyrazole-3-carboxylate
CID 748159
1-(2-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 3269943

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-(3,4-difluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione?
The IUPAC name of (Z)-1-[3-(3,4-difluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione (CID 141462220) is (Z)-1-[3-(3,4-difluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione.
What is the SMILES notation for (Z)-1-[3-(3,4-difluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione?
The canonical SMILES for (Z)-1-[3-(3,4-difluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione is CC(=O)/C=C\C(=O)c1cc(-c2ccc(F)c(F)c2)nn1-c1cccc(CO)c1.
What is the InChIKey of (Z)-1-[3-(3,4-difluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione?
The InChIKey is JPKCGGXGQHGERM-YVMONPNESA-N. The full InChI is InChI=1S/C21H16F2N2O3/c1-13(27)5-8-21(28)20-11-19(15-6-7-17(22)18(23)10-15)24-25(20)16-4-2-3-14(9-16)12-26/h2-11,26H,12H2,1H3/b8-5-.
What are the key properties of (Z)-1-[3-(3,4-difluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione?
(Z)-1-[3-(3,4-difluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione has a molecular weight of 382.37 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-(3,4-difluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione is sourced from PubChem (CID 141462220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).