(E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one

C17H19N3O3 — CID 19544342

IUPAC(E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
SMILESCn1cc([N+](=O)[O-])c(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C17H19N3O3/c1-17(2,3)13-8-5-12(6-9-13)7-10-15(21)16-14(20(22)23)11-19(4)18-16/h5-11H,1-4H3/b10-7+
InChIKeyOBZLPHFIYJKUFM-JXMROGBWSA-N
MW313.36 g/mol
LogP3.52
Rot. Bonds4

About (E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one

(E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one (PubChem CID 19544342) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
PubChem CID19544342
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
SMILESCn1cc([N+](=O)[O-])c(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C17H19N3O3/c1-17(2,3)13-8-5-12(6-9-13)7-10-15(21)16-14(20(22)23)11-19(4)18-16/h5-11H,1-4H3/b10-7+
InChIKeyOBZLPHFIYJKUFM-JXMROGBWSA-N
XLogP3.52
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-(4-tert-butylphenyl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19567411
(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19543628
(E)-3-[4-(difluoromethoxy)phenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544286
(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 19543642
(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 19543657
(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)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544270
(E)-1-(1-methyl-4-nitropyrazol-3-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19544312
(E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one
CID 14931566
1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3112954
(E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19543630

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one (CID 19544342) is (E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one is Cn1cc([N+](=O)[O-])c(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?
The InChIKey is OBZLPHFIYJKUFM-JXMROGBWSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-17(2,3)13-8-5-12(6-9-13)7-10-15(21)16-14(20(22)23)11-19(4)18-16/h5-11H,1-4H3/b10-7+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one?
(E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one has a molecular weight of 313.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19544342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).