(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2S)-4-oxopentan-2-yl]prop-2-enamide

C16H24ClN3O2 — CID 97065310

IUPAC(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2S)-4-oxopentan-2-yl]prop-2-enamide
SMILESCC(=O)C[C@H](C)NC(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl
InChIInChI=1S/C16H24ClN3O2/c1-10(2)9-20-16(17)14(13(5)19-20)6-7-15(22)18-11(3)8-12(4)21/h6-7,10-11H,8-9H2,1-5H3,(H,18,22)/b7-6+/t11-/m0/s1
InChIKeyHEAQTBQTQDAMRX-MLRMMBSGSA-N
MW325.84 g/mol
LogP3.00
Rot. Bonds7

About (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2S)-4-oxopentan-2-yl]prop-2-enamide

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2S)-4-oxopentan-2-yl]prop-2-enamide (PubChem CID 97065310) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2S)-4-oxopentan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2S)-4-oxopentan-2-yl]prop-2-enamide
PubChem CID97065310
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Name(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2S)-4-oxopentan-2-yl]prop-2-enamide
SMILESCC(=O)C[C@H](C)NC(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl
InChIInChI=1S/C16H24ClN3O2/c1-10(2)9-20-16(17)14(13(5)19-20)6-7-15(22)18-11(3)8-12(4)21/h6-7,10-11H,8-9H2,1-5H3,(H,18,22)/b7-6+/t11-/m0/s1
InChIKeyHEAQTBQTQDAMRX-MLRMMBSGSA-N
XLogP3.00
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2S)-4-oxopentan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2S)-4-oxopentan-2-yl]prop-2-enamide (CID 97065310) is (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2S)-4-oxopentan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2S)-4-oxopentan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2S)-4-oxopentan-2-yl]prop-2-enamide is CC(=O)C[C@H](C)NC(=O)/C=C/c1c(C)nn(CC(C)C)c1Cl.
What is the InChIKey of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2S)-4-oxopentan-2-yl]prop-2-enamide?
The InChIKey is HEAQTBQTQDAMRX-MLRMMBSGSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-10(2)9-20-16(17)14(13(5)19-20)6-7-15(22)18-11(3)8-12(4)21/h6-7,10-11H,8-9H2,1-5H3,(H,18,22)/b7-6+/t11-/m0/s1.
What are the key properties of (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2S)-4-oxopentan-2-yl]prop-2-enamide?
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2S)-4-oxopentan-2-yl]prop-2-enamide has a molecular weight of 325.84 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(2S)-4-oxopentan-2-yl]prop-2-enamide is sourced from PubChem (CID 97065310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).