1-(3-chloro-4-nitrophenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one

C18H10ClF2N3O3 — CID 154075255

IUPAC1-(3-chloro-4-nitrophenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(-c2ccc(F)c(F)c2)n[nH]1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C18H10ClF2N3O3/c19-13-7-11(2-5-17(13)24(26)27)18(25)6-3-12-9-16(23-22-12)10-1-4-14(20)15(21)8-10/h1-9H,(H,22,23)
InChIKeyDSAXXRXZDQGVJP-UHFFFAOYSA-N
MW389.75 g/mol
LogP4.81
Rot. Bonds5

About 1-(3-chloro-4-nitrophenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one

1-(3-chloro-4-nitrophenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one (PubChem CID 154075255) has the molecular formula C18H10ClF2N3O3 and a molecular weight of 389.75 g/mol. Its IUPAC name is 1-(3-chloro-4-nitrophenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-nitrophenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
PubChem CID154075255
Molecular FormulaC18H10ClF2N3O3
Molecular Weight389.75 g/mol
Exact Mass389.04
IUPAC Name1-(3-chloro-4-nitrophenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(-c2ccc(F)c(F)c2)n[nH]1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C18H10ClF2N3O3/c19-13-7-11(2-5-17(13)24(26)27)18(25)6-3-12-9-16(23-22-12)10-1-4-14(20)15(21)8-10/h1-9H,(H,22,23)
InChIKeyDSAXXRXZDQGVJP-UHFFFAOYSA-N
XLogP4.81
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 54.81
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-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-4-nitrophenyl)prop-2-en-1-one
CID 122414170
(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 122414135
1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 123242993
3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 123446408
(E)-1-(4-chloro-3-methylphenyl)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414209
(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-chloro-3-methylphenyl)prop-2-en-1-one
CID 122414123
(E)-1-(4-chloro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414119
(E)-3-(2-chlorophenyl)-1-(3,4-difluorophenyl)prop-2-en-1-one
CID 7945580
[4-[(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]prop-2-enoyl]phenyl]chloranium
CID 144798856
(E)-3-(5-chloro-2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 10732055
(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7514637

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-nitrophenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The IUPAC name of 1-(3-chloro-4-nitrophenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one (CID 154075255) is 1-(3-chloro-4-nitrophenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-(3-chloro-4-nitrophenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-(3-chloro-4-nitrophenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one is O=C(C=Cc1cc(-c2ccc(F)c(F)c2)n[nH]1)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-nitrophenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
The InChIKey is DSAXXRXZDQGVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF2N3O3/c19-13-7-11(2-5-17(13)24(26)27)18(25)6-3-12-9-16(23-22-12)10-1-4-14(20)15(21)8-10/h1-9H,(H,22,23).
What are the key properties of 1-(3-chloro-4-nitrophenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one?
1-(3-chloro-4-nitrophenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one has a molecular weight of 389.75 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-nitrophenyl)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 154075255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).