3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole

C20H28Cl2N2O — CID 173139860

IUPAC3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole
SMILESCCCCOc1cc(C(C)CCCC)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H28Cl2N2O/c1-4-6-8-15(3)19-13-20(25-11-7-5-2)23-24(19)14-16-9-10-17(21)12-18(16)22/h9-10,12-13,15H,4-8,11,14H2,1-3H3
InChIKeyLRJMBFMAZSRPES-UHFFFAOYSA-N
MW383.36 g/mol
LogP6.71
Rot. Bonds10

About 3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole

3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole (PubChem CID 173139860) has the molecular formula C20H28Cl2N2O and a molecular weight of 383.36 g/mol. Its IUPAC name is 3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole.

Molecular Properties

Compound Name3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole
PubChem CID173139860
Molecular FormulaC20H28Cl2N2O
Molecular Weight383.36 g/mol
Exact Mass382.16
IUPAC Name3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole
SMILESCCCCOc1cc(C(C)CCCC)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H28Cl2N2O/c1-4-6-8-15(3)19-13-20(25-11-7-5-2)23-24(19)14-16-9-10-17(21)12-18(16)22/h9-10,12-13,15H,4-8,11,14H2,1-3H3
InChIKeyLRJMBFMAZSRPES-UHFFFAOYSA-N
XLogP6.71
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.36
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate
CID 68551908
2-methylpropylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate
CID 91008755
carbamoyl 1-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]-4-methylpentane-2-sulfonate
CID 87700812
carbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate
CID 87700455
pentylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate
CID 91570316
3-[1-benzyl-3-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]pyrazol-5-yl]propanoic acid
CID 69314543
3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propan-1-amine
CID 68551919
tributyl-[(2,4-dichlorophenyl)methyl]phosphanium
CID 8287
1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde
CID 86617643
3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-ylpyrazol-5-yl]pentanoic acid
CID 69183695
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
CID 68549175
(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide
CID 141168612

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole?
The IUPAC name of 3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole (CID 173139860) is 3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole.
What is the SMILES notation for 3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole?
The canonical SMILES for 3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole is CCCCOc1cc(C(C)CCCC)n(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole?
The InChIKey is LRJMBFMAZSRPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2N2O/c1-4-6-8-15(3)19-13-20(25-11-7-5-2)23-24(19)14-16-9-10-17(21)12-18(16)22/h9-10,12-13,15H,4-8,11,14H2,1-3H3.
What are the key properties of 3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole?
3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole has a molecular weight of 383.36 g/mol, XLogP of 6.71, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole is sourced from PubChem (CID 173139860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).