(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one

C23H25N5O4 — CID 19331506

IUPAC(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C23H25N5O4/c1-17-21(18(2)27(24-17)19-6-4-3-5-7-19)16-25-12-14-26(15-13-25)22(29)10-8-20-9-11-23(32-20)28(30)31/h3-11H,12-16H2,1-2H3/b10-8+
InChIKeyBPZKLYUQKUHPIV-CSKARUKUSA-N
MW435.48 g/mol
LogP3.35
Rot. Bonds6

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

(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one (PubChem CID 19331506) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is (E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
PubChem CID19331506
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C23H25N5O4/c1-17-21(18(2)27(24-17)19-6-4-3-5-7-19)16-25-12-14-26(15-13-25)22(29)10-8-20-9-11-23(32-20)28(30)31/h3-11H,12-16H2,1-2H3/b10-8+
InChIKeyBPZKLYUQKUHPIV-CSKARUKUSA-N
XLogP3.35
TPSA97.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 19331503
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 8531519
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 19331528
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331795
(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
(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 5356520
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide
CID 134013897
(E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one
CID 70591698
(4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331510
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 44755829
2-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanol
CID 110880028
(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride
CID 71782735

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The IUPAC name of (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) is (E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one is Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CC1.
What is the InChIKey of (E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
The InChIKey is BPZKLYUQKUHPIV-CSKARUKUSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-17-21(18(2)27(24-17)19-6-4-3-5-7-19)16-25-12-14-26(15-13-25)22(29)10-8-20-9-11-23(32-20)28(30)31/h3-11H,12-16H2,1-2H3/b10-8+.
What are the key properties of (E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one?
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one has a molecular weight of 435.48 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(5-nitrofuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19331506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).