(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide

C15H24ClN3O2 — CID 110886394

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NC(CC)CO)c1Cl
InChIInChI=1S/C15H24ClN3O2/c1-4-6-9-19-15(16)13(11(3)18-19)7-8-14(21)17-12(5-2)10-20/h7-8,12,20H,4-6,9-10H2,1-3H3,(H,17,21)/b8-7+
InChIKeyARWFSLDLNFHPEB-BQYQJAHWSA-N
MW313.83 g/mol
LogP2.55
Rot. Bonds8

About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide (PubChem CID 110886394) has the molecular formula C15H24ClN3O2 and a molecular weight of 313.83 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
PubChem CID110886394
Molecular FormulaC15H24ClN3O2
Molecular Weight313.83 g/mol
Exact Mass313.16
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NC(CC)CO)c1Cl
InChIInChI=1S/C15H24ClN3O2/c1-4-6-9-19-15(16)13(11(3)18-19)7-8-14(21)17-12(5-2)10-20/h7-8,12,20H,4-6,9-10H2,1-3H3,(H,17,21)/b8-7+
InChIKeyARWFSLDLNFHPEB-BQYQJAHWSA-N
XLogP2.55
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide (CID 110886394) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide is CCCCn1nc(C)c(/C=C/C(=O)NC(CC)CO)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide?
The InChIKey is ARWFSLDLNFHPEB-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H24ClN3O2/c1-4-6-9-19-15(16)13(11(3)18-19)7-8-14(21)17-12(5-2)10-20/h7-8,12,20H,4-6,9-10H2,1-3H3,(H,17,21)/b8-7+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide has a molecular weight of 313.83 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide is sourced from PubChem (CID 110886394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).