(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one

C16H16ClN3O3 — CID 51124226

IUPAC(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one
SMILESCC(C)(C)c1[nH]ncc1/C=C/C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16ClN3O3/c1-16(2,3)15-11(9-18-19-15)5-7-14(21)10-4-6-12(17)13(8-10)20(22)23/h4-9H,1-3H3,(H,18,19)/b7-5+
InChIKeyFFJYDNDMGVBFBP-FNORWQNLSA-N
MW333.78 g/mol
LogP4.16
Rot. Bonds4

About (E)-3-(5-tert-butyl-1H-pyrazol-4-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one

(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one (PubChem CID 51124226) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is (E)-3-(5-tert-butyl-1H-pyrazol-4-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one
PubChem CID51124226
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one
SMILESCC(C)(C)c1[nH]ncc1/C=C/C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16ClN3O3/c1-16(2,3)15-11(9-18-19-15)5-7-14(21)10-4-6-12(17)13(8-10)20(22)23/h4-9H,1-3H3,(H,18,19)/b7-5+
InChIKeyFFJYDNDMGVBFBP-FNORWQNLSA-N
XLogP4.16
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(4-chloro-3-nitrophenyl)-2-methyl-4-oxobut-2-enoic acid
CID 172714776
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CID 3291711
1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
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(E)-1-(4-chloro-3-nitrophenyl)-3-(2-morpholin-4-ylpyrimidin-5-yl)prop-2-en-1-one
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(E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 60603947
(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
CID 8854674
3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8854628
(E)-1-(4-chloro-3-nitrophenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-en-1-one
CID 7946441
1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 4215893
3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-tert-butyl-1H-pyrazol-4-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-tert-butyl-1H-pyrazol-4-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one (CID 51124226) is (E)-3-(5-tert-butyl-1H-pyrazol-4-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-tert-butyl-1H-pyrazol-4-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-tert-butyl-1H-pyrazol-4-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one is CC(C)(C)c1[nH]ncc1/C=C/C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(5-tert-butyl-1H-pyrazol-4-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is FFJYDNDMGVBFBP-FNORWQNLSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-16(2,3)15-11(9-18-19-15)5-7-14(21)10-4-6-12(17)13(8-10)20(22)23/h4-9H,1-3H3,(H,18,19)/b7-5+.
What are the key properties of (E)-3-(5-tert-butyl-1H-pyrazol-4-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one?
(E)-3-(5-tert-butyl-1H-pyrazol-4-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 333.78 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-tert-butyl-1H-pyrazol-4-yl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 51124226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).