(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide

C18H22ClN3O2 — CID 110000927

IUPAC(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)NC(C)(C)CO
InChIInChI=1S/C18H22ClN3O2/c1-13-15(9-10-16(24)20-18(2,3)12-23)17(19)22(21-13)11-14-7-5-4-6-8-14/h4-10,23H,11-12H2,1-3H3,(H,20,24)/b10-9+
InChIKeyBGDLQLXOOFNBGL-MDZDMXLPSA-N
MW347.85 g/mol
LogP2.79
Rot. Bonds6

About (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide

(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide (PubChem CID 110000927) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
PubChem CID110000927
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)NC(C)(C)CO
InChIInChI=1S/C18H22ClN3O2/c1-13-15(9-10-16(24)20-18(2,3)12-23)17(19)22(21-13)11-14-7-5-4-6-8-14/h4-10,23H,11-12H2,1-3H3,(H,20,24)/b10-9+
InChIKeyBGDLQLXOOFNBGL-MDZDMXLPSA-N
XLogP2.79
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
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benzyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
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(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 29298778
2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-methylbenzamide
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[(2S)-2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide (CID 110000927) is (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)NC(C)(C)CO.
What is the InChIKey of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
The InChIKey is BGDLQLXOOFNBGL-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-13-15(9-10-16(24)20-18(2,3)12-23)17(19)22(21-13)11-14-7-5-4-6-8-14/h4-10,23H,11-12H2,1-3H3,(H,20,24)/b10-9+.
What are the key properties of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide has a molecular weight of 347.85 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide is sourced from PubChem (CID 110000927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).