(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one

C26H28F2N4O2 — CID 19331682

IUPAC(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)/C=C\c2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C26H28F2N4O2/c1-19-24(20(2)32(29-19)22-6-4-3-5-7-22)18-30-14-16-31(17-15-30)25(33)13-10-21-8-11-23(12-9-21)34-26(27)28/h3-13,26H,14-18H2,1-2H3/b13-10-
InChIKeyCDLQITKTBDCESM-RAXLEYEMSA-N
MW466.53 g/mol
LogP4.45
Rot. Bonds7

About (Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one

(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 19331682) has the molecular formula C26H28F2N4O2 and a molecular weight of 466.53 g/mol. Its IUPAC name is (Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID19331682
Molecular FormulaC26H28F2N4O2
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC Name(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)/C=C\c2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C26H28F2N4O2/c1-19-24(20(2)32(29-19)22-6-4-3-5-7-22)18-30-14-16-31(17-15-30)25(33)13-10-21-8-11-23(12-9-21)34-26(27)28/h3-13,26H,14-18H2,1-2H3/b13-10-
InChIKeyCDLQITKTBDCESM-RAXLEYEMSA-N
XLogP4.45
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 19331528
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 19331503
(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 17021651
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331795
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 19331506
(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride
CID 71782735
(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 19329623
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 44755829
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 2654587
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331669
1-[4-(difluoromethoxy)phenyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 163209351
(4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331510

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 19331682) is (Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one is Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)/C=C\c2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of (Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CDLQITKTBDCESM-RAXLEYEMSA-N. The full InChI is InChI=1S/C26H28F2N4O2/c1-19-24(20(2)32(29-19)22-6-4-3-5-7-22)18-30-14-16-31(17-15-30)25(33)13-10-21-8-11-23(12-9-21)34-26(27)28/h3-13,26H,14-18H2,1-2H3/b13-10-.
What are the key properties of (Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
(Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 466.53 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(difluoromethoxy)phenyl]-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 19331682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).