(E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one

C25H26N4O4 — CID 19560756

IUPAC(E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(N3CCCCC3)cc2)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C25H26N4O4/c1-33-25-12-6-19(15-21(25)17-28-18-23(16-26-28)29(31)32)5-11-24(30)20-7-9-22(10-8-20)27-13-3-2-4-14-27/h5-12,15-16,18H,2-4,13-14,17H2,1H3/b11-5+
InChIKeyYBTMSDGADDYMMJ-VZUCSPMQSA-N
MW446.51 g/mol
LogP4.73
Rot. Bonds8

About (E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one

(E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one (PubChem CID 19560756) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
PubChem CID19560756
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name(E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(N3CCCCC3)cc2)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C25H26N4O4/c1-33-25-12-6-19(15-21(25)17-28-18-23(16-26-28)29(31)32)5-11-24(30)20-7-9-22(10-8-20)27-13-3-2-4-14-27/h5-12,15-16,18H,2-4,13-14,17H2,1H3/b11-5+
InChIKeyYBTMSDGADDYMMJ-VZUCSPMQSA-N
XLogP4.73
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.73
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-chlorophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19551288
(E)-1-cyclopropyl-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 6157602
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19550914
(E)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19543154
(E)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560834
(E)-3-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560870
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19556822
(E)-1-(1-hydroxynaphthalen-2-yl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 17123895
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 8727254
(E)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543337
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560763
(Z)-1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-N-morpholin-4-ylmethanimine
CID 5416051

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one (CID 19560756) is (E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(N3CCCCC3)cc2)cc1Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of (E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
The InChIKey is YBTMSDGADDYMMJ-VZUCSPMQSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-33-25-12-6-19(15-21(25)17-28-18-23(16-26-28)29(31)32)5-11-24(30)20-7-9-22(10-8-20)27-13-3-2-4-14-27/h5-12,15-16,18H,2-4,13-14,17H2,1H3/b11-5+.
What are the key properties of (E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
(E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one has a molecular weight of 446.51 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19560756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).