(5-fluoro-2-nitrophenyl) 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

C20H16FN3O4 — CID 85013648

IUPAC(5-fluoro-2-nitrophenyl) 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1C=CC(=O)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H16FN3O4/c1-13-17(14(2)23(22-13)16-6-4-3-5-7-16)9-11-20(25)28-19-12-15(21)8-10-18(19)24(26)27/h3-12H,1-2H3
InChIKeyIKRQRNBZOMGVCG-UHFFFAOYSA-N
MW381.36 g/mol
LogP4.16
Rot. Bonds5

About (5-fluoro-2-nitrophenyl) 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

(5-fluoro-2-nitrophenyl) 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 85013648) has the molecular formula C20H16FN3O4 and a molecular weight of 381.36 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID85013648
Molecular FormulaC20H16FN3O4
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name(5-fluoro-2-nitrophenyl) 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1C=CC(=O)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H16FN3O4/c1-13-17(14(2)23(22-13)16-6-4-3-5-7-16)9-11-20(25)28-19-12-15(21)8-10-18(19)24(26)27/h3-12H,1-2H3
InChIKeyIKRQRNBZOMGVCG-UHFFFAOYSA-N
XLogP4.16
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-2-nitrophenyl) (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
CID 52893791
(E)-N-(2,4-difluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26359677
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 26086463
(E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 52653662
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 26719346
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 55326475
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 30699073
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 29316284
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
[2-(methylamino)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 3670782
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913108

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 85013648) is (5-fluoro-2-nitrophenyl) 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is Cc1nn(-c2ccccc2)c(C)c1C=CC(=O)Oc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (5-fluoro-2-nitrophenyl) 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is IKRQRNBZOMGVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4/c1-13-17(14(2)23(22-13)16-6-4-3-5-7-16)9-11-20(25)28-19-12-15(21)8-10-18(19)24(26)27/h3-12H,1-2H3.
What are the key properties of (5-fluoro-2-nitrophenyl) 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
(5-fluoro-2-nitrophenyl) 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 381.36 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 85013648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).