4-(3-chloro-4-methoxybutyl)-1-methylpyrazole

C9H15ClN2O — CID 62320381

IUPAC4-(3-chloro-4-methoxybutyl)-1-methylpyrazole
SMILESCOCC(Cl)CCc1cnn(C)c1
InChIInChI=1S/C9H15ClN2O/c1-12-6-8(5-11-12)3-4-9(10)7-13-2/h5-6,9H,3-4,7H2,1-2H3
InChIKeyDSMPSZRIHNPYAD-UHFFFAOYSA-N
MW202.69 g/mol
LogP1.61
Rot. Bonds5

About 4-(3-chloro-4-methoxybutyl)-1-methylpyrazole

4-(3-chloro-4-methoxybutyl)-1-methylpyrazole (PubChem CID 62320381) has the molecular formula C9H15ClN2O and a molecular weight of 202.69 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxybutyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-(3-chloro-4-methoxybutyl)-1-methylpyrazole
PubChem CID62320381
Molecular FormulaC9H15ClN2O
Molecular Weight202.69 g/mol
Exact Mass202.09
IUPAC Name4-(3-chloro-4-methoxybutyl)-1-methylpyrazole
SMILESCOCC(Cl)CCc1cnn(C)c1
InChIInChI=1S/C9H15ClN2O/c1-12-6-8(5-11-12)3-4-9(10)7-13-2/h5-6,9H,3-4,7H2,1-2H3
InChIKeyDSMPSZRIHNPYAD-UHFFFAOYSA-N
XLogP1.61
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.69
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]propan-2-amine
CID 106180448
6-methoxy-N-methyl-1-(1-methylpyrazol-4-yl)hexan-3-amine
CID 103010409
4-(4-chloropentyl)-1-methylpyrazole
CID 64514682
1-methoxy-3-(1-methylpyrazol-4-yl)propan-2-ol
CID 62127498
N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 62125869
4-methoxy-4-methyl-1-(1-methylpyrazol-4-yl)hexan-3-amine
CID 103012385
4-methoxy-N-methyl-1-(1-methylpyrazol-4-yl)hexan-3-amine
CID 103012254
2-(chloromethyl)-4-(1-methylpyrazol-4-yl)butanenitrile
CID 103015098
6-chloro-1-(1-methylpyrazol-4-yl)hexan-3-ol
CID 103008236
4-ethoxy-1-(1-methylpyrazol-4-yl)pentan-3-ol
CID 103008145
4-(1-methylpyrazol-4-yl)-1-propoxy-N-propylbutan-2-amine
CID 103009702
1-(4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103008702

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxybutyl)-1-methylpyrazole?
The IUPAC name of 4-(3-chloro-4-methoxybutyl)-1-methylpyrazole (CID 62320381) is 4-(3-chloro-4-methoxybutyl)-1-methylpyrazole.
What is the SMILES notation for 4-(3-chloro-4-methoxybutyl)-1-methylpyrazole?
The canonical SMILES for 4-(3-chloro-4-methoxybutyl)-1-methylpyrazole is COCC(Cl)CCc1cnn(C)c1.
What is the InChIKey of 4-(3-chloro-4-methoxybutyl)-1-methylpyrazole?
The InChIKey is DSMPSZRIHNPYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O/c1-12-6-8(5-11-12)3-4-9(10)7-13-2/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of 4-(3-chloro-4-methoxybutyl)-1-methylpyrazole?
4-(3-chloro-4-methoxybutyl)-1-methylpyrazole has a molecular weight of 202.69 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxybutyl)-1-methylpyrazole is sourced from PubChem (CID 62320381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).