(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one

C21H19FN2O3 — CID 122414102

IUPAC(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one
SMILESCc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)c1
InChIInChI=1S/C21H19FN2O3/c1-13-6-15(12-26)8-16(7-13)21(27)5-3-17-10-20(24-23-17)18-4-2-14(11-25)9-19(18)22/h2-10,25-26H,11-12H2,1H3,(H,23,24)/b5-3+
InChIKeyRVIPZHUOOAIVNB-HWKANZROSA-N
MW366.39 g/mol
LogP3.40
Rot. Bonds6

About (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one

(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one (PubChem CID 122414102) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one
PubChem CID122414102
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one
SMILESCc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)c1
InChIInChI=1S/C21H19FN2O3/c1-13-6-15(12-26)8-16(7-13)21(27)5-3-17-10-20(24-23-17)18-4-2-14(11-25)9-19(18)22/h2-10,25-26H,11-12H2,1H3,(H,23,24)/b5-3+
InChIKeyRVIPZHUOOAIVNB-HWKANZROSA-N
XLogP3.40
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 818267
MEK4-IN-6ff
CID 155410731
3-(4-ethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 3524248
4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-pyrazol-5-yl]benzoic acid
CID 14726560
4-[[3-(4-fluorophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 56840672
4-[[3-(2-fluorophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 71449914
4-[[3-(4-carbamoylphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 71449916
5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1H-pyrazole-3-carboxylic acid
CID 71451735
4-[[3-(4-fluorophenyl)phenyl]methyl]-5-propan-2-yl-1H-pyrazole-3-carboxylic acid
CID 71453563
4-[[3-(3-fluorophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 71457068
4-[3-(4-fluorophenyl)phenyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 71457070
4-[2-[4-(4-fluorophenyl)phenyl]ethyl]-5-methyl-1H-pyrazole-3-carboxylic acid
CID 71457075

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one (CID 122414102) is (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one is Cc1cc(CO)cc(C(=O)/C=C/c2cc(-c3ccc(CO)cc3F)n[nH]2)c1.
What is the InChIKey of (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one?
The InChIKey is RVIPZHUOOAIVNB-HWKANZROSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-13-6-15(12-26)8-16(7-13)21(27)5-3-17-10-20(24-23-17)18-4-2-14(11-25)9-19(18)22/h2-10,25-26H,11-12H2,1H3,(H,23,24)/b5-3+.
What are the key properties of (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one?
(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one has a molecular weight of 366.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one is sourced from PubChem (CID 122414102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).