(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one

C17H27ClN4O — CID 134016865

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
SMILESCCCCn1nc(C)c(/C=C/C(=O)N2CCN(CC)CC2)c1Cl
InChIInChI=1S/C17H27ClN4O/c1-4-6-9-22-17(18)15(14(3)19-22)7-8-16(23)21-12-10-20(5-2)11-13-21/h7-8H,4-6,9-13H2,1-3H3/b8-7+
InChIKeyVPJGSULXKOUDHV-BQYQJAHWSA-N
MW338.88 g/mol
LogP2.82
Rot. Bonds6

About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 134016865) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
PubChem CID134016865
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
SMILESCCCCn1nc(C)c(/C=C/C(=O)N2CCN(CC)CC2)c1Cl
InChIInChI=1S/C17H27ClN4O/c1-4-6-9-22-17(18)15(14(3)19-22)7-8-16(23)21-12-10-20(5-2)11-13-21/h7-8H,4-6,9-13H2,1-3H3/b8-7+
InChIKeyVPJGSULXKOUDHV-BQYQJAHWSA-N
XLogP2.82
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.82
H-Bond Donors ≤ 50
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)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
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CID 76858475
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide
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1-[1-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]azetidin-3-yl]triazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one (CID 134016865) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one is CCCCn1nc(C)c(/C=C/C(=O)N2CCN(CC)CC2)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is VPJGSULXKOUDHV-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-4-6-9-22-17(18)15(14(3)19-22)7-8-16(23)21-12-10-20(5-2)11-13-21/h7-8H,4-6,9-13H2,1-3H3/b8-7+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 338.88 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 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)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 134016865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).