3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]prop-2-en-1-one

C18H27ClN4O3 — CID 76862316

IUPAC3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCCCn1nc(C)c(C=CC(=O)N2CCN(C(=O)COC)CC2)c1Cl
InChIInChI=1S/C18H27ClN4O3/c1-4-5-8-23-18(19)15(14(2)20-23)6-7-16(24)21-9-11-22(12-10-21)17(25)13-26-3/h6-7H,4-5,8-13H2,1-3H3
InChIKeyDJYRDKLCWIFIIK-UHFFFAOYSA-N
MW382.89 g/mol
LogP1.98
Rot. Bonds7

About 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]prop-2-en-1-one

3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 76862316) has the molecular formula C18H27ClN4O3 and a molecular weight of 382.89 g/mol. Its IUPAC name is 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID76862316
Molecular FormulaC18H27ClN4O3
Molecular Weight382.89 g/mol
Exact Mass382.18
IUPAC Name3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]prop-2-en-1-one
SMILESCCCCn1nc(C)c(C=CC(=O)N2CCN(C(=O)COC)CC2)c1Cl
InChIInChI=1S/C18H27ClN4O3/c1-4-5-8-23-18(19)15(14(2)20-23)6-7-16(24)21-9-11-22(12-10-21)17(25)13-26-3/h6-7H,4-5,8-13H2,1-3H3
InChIKeyDJYRDKLCWIFIIK-UHFFFAOYSA-N
XLogP1.98
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
CID 134016865
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CID 55591618
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 9082737
(E)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 55478583
(E)-1-(4-benzyl-1,4-diazepan-1-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 55461453
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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
CID 75473324
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide
CID 52516894
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886394
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide
CID 91943495
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Frequently Asked Questions

What is the IUPAC name of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]prop-2-en-1-one (CID 76862316) is 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]prop-2-en-1-one is CCCCn1nc(C)c(C=CC(=O)N2CCN(C(=O)COC)CC2)c1Cl.
What is the InChIKey of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is DJYRDKLCWIFIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O3/c1-4-5-8-23-18(19)15(14(2)20-23)6-7-16(24)21-9-11-22(12-10-21)17(25)13-26-3/h6-7H,4-5,8-13H2,1-3H3.
What are the key properties of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]prop-2-en-1-one?
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 382.89 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-1-[4-(2-methoxyacetyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 76862316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).