(Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one

C18H20N4O3 — CID 168937962

IUPAC(Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one
SMILESCN1CCC(C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)n2cccn2)CC1
InChIInChI=1S/C18H20N4O3/c1-20-10-6-15(7-11-20)18(23)17(21-9-3-8-19-21)13-14-4-2-5-16(12-14)22(24)25/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3/b17-13-
InChIKeyKHWWKIFHYQXGIW-LGMDPLHJSA-N
MW340.38 g/mol
LogP2.70
Rot. Bonds5

About (Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one

(Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one (PubChem CID 168937962) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one
PubChem CID168937962
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one
SMILESCN1CCC(C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)n2cccn2)CC1
InChIInChI=1S/C18H20N4O3/c1-20-10-6-15(7-11-20)18(23)17(21-9-3-8-19-21)13-14-4-2-5-16(12-14)22(24)25/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3/b17-13-
InChIKeyKHWWKIFHYQXGIW-LGMDPLHJSA-N
XLogP2.70
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.70
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'}

Analyze (Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 98271556
4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 2817394
(Z)-N-methyl-3-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-enamide
CID 171107622
4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one
CID 54475869
5-methyl-1-(3-nitrophenyl)-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
CID 3114842
N-methyl-1-(3-nitrophenyl)methanimine oxide
CID 4640980
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one
CID 54092816
N-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 2191385
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460
N-[(1-methylpiperidin-4-yl)methyl]-N'-(3-nitrophenyl)oxamide
CID 16886565
1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone
CID 124726047

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one?
The IUPAC name of (Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one (CID 168937962) is (Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one?
The canonical SMILES for (Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one is CN1CCC(C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)n2cccn2)CC1.
What is the InChIKey of (Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one?
The InChIKey is KHWWKIFHYQXGIW-LGMDPLHJSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-20-10-6-15(7-11-20)18(23)17(21-9-3-8-19-21)13-14-4-2-5-16(12-14)22(24)25/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3/b17-13-.
What are the key properties of (Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one?
(Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one has a molecular weight of 340.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)-2-pyrazol-1-ylprop-2-en-1-one is sourced from PubChem (CID 168937962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).