(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one

C12H10N4O3 — CID 19543657

IUPAC(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one
SMILESCn1cc([N+](=O)[O-])c(C(=O)/C=C/c2ccccn2)n1
InChIInChI=1S/C12H10N4O3/c1-15-8-10(16(18)19)12(14-15)11(17)6-5-9-4-2-3-7-13-9/h2-8H,1H3/b6-5+
InChIKeyBTWZYTAHBCJANW-AATRIKPKSA-N
MW258.24 g/mol
LogP1.62
Rot. Bonds4

About (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one

(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one (PubChem CID 19543657) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one
PubChem CID19543657
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one
SMILESCn1cc([N+](=O)[O-])c(C(=O)/C=C/c2ccccn2)n1
InChIInChI=1S/C12H10N4O3/c1-15-8-10(16(18)19)12(14-15)11(17)6-5-9-4-2-3-7-13-9/h2-8H,1H3/b6-5+
InChIKeyBTWZYTAHBCJANW-AATRIKPKSA-N
XLogP1.62
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.62
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 (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-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)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544342
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19543640
(E)-3-(2,4-dichlorophenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544209
(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19544312
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19567288
(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 19543642
(E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544286
(E)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544336
(E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one
CID 6008977
(Z)-3-(2-nitrophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 99927331
1-methyl-4-nitropyrazole-3-carbonyl chloride
CID 19619555
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one (CID 19543657) is (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one is Cn1cc([N+](=O)[O-])c(C(=O)/C=C/c2ccccn2)n1.
What is the InChIKey of (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one?
The InChIKey is BTWZYTAHBCJANW-AATRIKPKSA-N. The full InChI is InChI=1S/C12H10N4O3/c1-15-8-10(16(18)19)12(14-15)11(17)6-5-9-4-2-3-7-13-9/h2-8H,1H3/b6-5+.
What are the key properties of (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one?
(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one has a molecular weight of 258.24 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 19543657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).