(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one

C19H14FN3O3 — CID 48837001

IUPAC(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H14FN3O3/c1-13-18(12-21-22(13)16-9-5-15(20)6-10-16)19(24)11-4-14-2-7-17(8-3-14)23(25)26/h2-12H,1H3/b11-4+
InChIKeySYGLRBMFKARFBP-NYYWCZLTSA-N
MW351.34 g/mol
LogP4.12
Rot. Bonds5

About (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 48837001) has the molecular formula C19H14FN3O3 and a molecular weight of 351.34 g/mol. Its IUPAC name is (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID48837001
Molecular FormulaC19H14FN3O3
Molecular Weight351.34 g/mol
Exact Mass351.10
IUPAC Name(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H14FN3O3/c1-13-18(12-21-22(13)16-9-5-15(20)6-10-16)19(24)11-4-14-2-7-17(8-3-14)23(25)26/h2-12H,1H3/b11-4+
InChIKeySYGLRBMFKARFBP-NYYWCZLTSA-N
XLogP4.12
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48836972
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 60591843
(E)-3-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 60592039
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 60591909
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 60591906
3-(3-ethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 76871107
(E)-3-(4-fluorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55519162
(E)-3-(4-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247775
3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid
CID 70922323
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76871047
3-(2-bromo-4,5-dimethoxyphenyl)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 76871089

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 48837001) is (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one is Cc1c(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cnn1-c1ccc(F)cc1.
What is the InChIKey of (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is SYGLRBMFKARFBP-NYYWCZLTSA-N. The full InChI is InChI=1S/C19H14FN3O3/c1-13-18(12-21-22(13)16-9-5-15(20)6-10-16)19(24)11-4-14-2-7-17(8-3-14)23(25)26/h2-12H,1H3/b11-4+.
What are the key properties of (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 351.34 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 48837001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).