(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one

C25H24F3N5O3 — CID 30699073

IUPAC(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C25H24F3N5O3/c1-17-21(18(2)32(29-17)20-6-4-3-5-7-20)9-11-24(34)31-14-12-30(13-15-31)22-10-8-19(25(26,27)28)16-23(22)33(35)36/h3-11,16H,12-15H2,1-2H3/b11-9+
InChIKeyXWMKVYZPQFXETA-PKNBQFBNSA-N
MW499.49 g/mol
LogP4.78
Rot. Bonds5

About (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 30699073) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID30699073
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C25H24F3N5O3/c1-17-21(18(2)32(29-17)20-6-4-3-5-7-20)9-11-24(34)31-14-12-30(13-15-31)22-10-8-19(25(26,27)28)16-23(22)33(35)36/h3-11,16H,12-15H2,1-2H3/b11-9+
InChIKeyXWMKVYZPQFXETA-PKNBQFBNSA-N
XLogP4.78
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.78
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'}

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Related Compounds

3-(furan-2-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 5024295
N-methyl-4-[(E)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 46556428
(E)-3-(2-ethoxyphenyl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 31523293
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 26693311
(2-methyl-6-phenyl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 31203448
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 39566963
[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 31976775
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9431923
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120549160
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808374
N-[1-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 33309323
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XWMKVYZPQFXETA-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c1-17-21(18(2)32(29-17)20-6-4-3-5-7-20)9-11-24(34)31-14-12-30(13-15-31)22-10-8-19(25(26,27)28)16-23(22)33(35)36/h3-11,16H,12-15H2,1-2H3/b11-9+.
What are the key properties of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 499.49 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 30699073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).