(E)-N-(3-butoxypropyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide

C15H24ClN3O2 — CID 30002320

IUPAC(E)-N-(3-butoxypropyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
SMILESCCCCOCCCNC(=O)/C=C/c1c(C)nn(C)c1Cl
InChIInChI=1S/C15H24ClN3O2/c1-4-5-10-21-11-6-9-17-14(20)8-7-13-12(2)18-19(3)15(13)16/h7-8H,4-6,9-11H2,1-3H3,(H,17,20)/b8-7+
InChIKeyZPGUNKWKCMCWOX-BQYQJAHWSA-N
MW313.83 g/mol
LogP2.72
Rot. Bonds9

About (E)-N-(3-butoxypropyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide

(E)-N-(3-butoxypropyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 30002320) has the molecular formula C15H24ClN3O2 and a molecular weight of 313.83 g/mol. Its IUPAC name is (E)-N-(3-butoxypropyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-butoxypropyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
PubChem CID30002320
Molecular FormulaC15H24ClN3O2
Molecular Weight313.83 g/mol
Exact Mass313.16
IUPAC Name(E)-N-(3-butoxypropyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
SMILESCCCCOCCCNC(=O)/C=C/c1c(C)nn(C)c1Cl
InChIInChI=1S/C15H24ClN3O2/c1-4-5-10-21-11-6-9-17-14(20)8-7-13-12(2)18-19(3)15(13)16/h7-8H,4-6,9-11H2,1-3H3,(H,17,20)/b8-7+
InChIKeyZPGUNKWKCMCWOX-BQYQJAHWSA-N
XLogP2.72
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-butoxypropyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-butoxypropyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide (CID 30002320) is (E)-N-(3-butoxypropyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-butoxypropyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-butoxypropyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide is CCCCOCCCNC(=O)/C=C/c1c(C)nn(C)c1Cl.
What is the InChIKey of (E)-N-(3-butoxypropyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is ZPGUNKWKCMCWOX-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H24ClN3O2/c1-4-5-10-21-11-6-9-17-14(20)8-7-13-12(2)18-19(3)15(13)16/h7-8H,4-6,9-11H2,1-3H3,(H,17,20)/b8-7+.
What are the key properties of (E)-N-(3-butoxypropyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-(3-butoxypropyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 313.83 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-butoxypropyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 30002320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).