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

C19H14FN3O3 — CID 122414170

IUPAC(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H14FN3O3/c1-12-10-14(4-8-18(12)23(25)26)19(24)9-7-16-11-17(22-21-16)13-2-5-15(20)6-3-13/h2-11H,1H3,(H,21,22)/b9-7+
InChIKeyMTOCXNRLPXEJGM-VQHVLOKHSA-N
MW351.34 g/mol
LogP4.33
Rot. Bonds5

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

(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one (PubChem CID 122414170) has the molecular formula C19H14FN3O3 and a molecular weight of 351.34 g/mol. Its IUPAC name is (E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one
PubChem CID122414170
Molecular FormulaC19H14FN3O3
Molecular Weight351.34 g/mol
Exact Mass351.10
IUPAC Name(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H14FN3O3/c1-12-10-14(4-8-18(12)23(25)26)19(24)9-7-16-11-17(22-21-16)13-2-5-15(20)6-3-13/h2-11H,1H3,(H,21,22)/b9-7+
InChIKeyMTOCXNRLPXEJGM-VQHVLOKHSA-N
XLogP4.33
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(3-chloro-4-nitrophenyl)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 154075258
(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 122414135
1-(3-chloro-4-nitrophenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 154075255
3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 123446408
1-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 123998210
(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414209
(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414119
ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 144798833
[4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium
CID 144798856
(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one
CID 122414123
1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 123242993
1-(4-methyl-3-nitrophenyl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 3977798

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one (CID 122414170) is (E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2cc(-c3ccc(F)cc3)n[nH]2)ccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one?
The InChIKey is MTOCXNRLPXEJGM-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H14FN3O3/c1-12-10-14(4-8-18(12)23(25)26)19(24)9-7-16-11-17(22-21-16)13-2-5-15(20)6-3-13/h2-11H,1H3,(H,21,22)/b9-7+.
What are the key properties of (E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one?
(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one has a molecular weight of 351.34 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 122414170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).