4-(1-chloro-3-methylbutyl)-1-phenylpyrazole

C14H17ClN2 — CID 61085631

IUPAC4-(1-chloro-3-methylbutyl)-1-phenylpyrazole
SMILESCC(C)CC(Cl)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H17ClN2/c1-11(2)8-14(15)12-9-16-17(10-12)13-6-4-3-5-7-13/h3-7,9-11,14H,8H2,1-2H3
InChIKeyASXXMVQFJGIXNQ-UHFFFAOYSA-N
MW248.76 g/mol
LogP4.20
Rot. Bonds4

About 4-(1-chloro-3-methylbutyl)-1-phenylpyrazole

4-(1-chloro-3-methylbutyl)-1-phenylpyrazole (PubChem CID 61085631) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 4-(1-chloro-3-methylbutyl)-1-phenylpyrazole.

Molecular Properties

Compound Name4-(1-chloro-3-methylbutyl)-1-phenylpyrazole
PubChem CID61085631
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name4-(1-chloro-3-methylbutyl)-1-phenylpyrazole
SMILESCC(C)CC(Cl)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H17ClN2/c1-11(2)8-14(15)12-9-16-17(10-12)13-6-4-3-5-7-13/h3-7,9-11,14H,8H2,1-2H3
InChIKeyASXXMVQFJGIXNQ-UHFFFAOYSA-N
XLogP4.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[1-(1-phenylpyrazol-4-yl)ethylamino]pentan-1-ol
CID 81319723
4-(1-chloro-2-cyclopentylethyl)-1-phenylpyrazole
CID 63433194
4-[1-chloro-2-(3-fluorophenyl)ethyl]-1-phenylpyrazole
CID 61086439
1-(1-phenylpyrazol-4-yl)ethylhydrazine
CID 81470645
(1-phenylpyrazol-4-yl)methanediol
CID 70397428
N,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-amine
CID 43486000
4-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1-phenylpyrazole
CID 103210673
2-[1-(1-phenylpyrazol-4-yl)ethylamino]ethanol
CID 81302041
3-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]butan-2-amine
CID 81300600
N-methoxy-1-(1-phenylpyrazol-4-yl)ethanamine
CID 82706482
(1R,2R)-N,N,2,3-tetramethyl-1-(1-phenylpyrazol-4-yl)butan-1-amine
CID 130465956
2-chloro-N,N-dimethyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 62225528

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-3-methylbutyl)-1-phenylpyrazole?
The IUPAC name of 4-(1-chloro-3-methylbutyl)-1-phenylpyrazole (CID 61085631) is 4-(1-chloro-3-methylbutyl)-1-phenylpyrazole.
What is the SMILES notation for 4-(1-chloro-3-methylbutyl)-1-phenylpyrazole?
The canonical SMILES for 4-(1-chloro-3-methylbutyl)-1-phenylpyrazole is CC(C)CC(Cl)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 4-(1-chloro-3-methylbutyl)-1-phenylpyrazole?
The InChIKey is ASXXMVQFJGIXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-11(2)8-14(15)12-9-16-17(10-12)13-6-4-3-5-7-13/h3-7,9-11,14H,8H2,1-2H3.
What are the key properties of 4-(1-chloro-3-methylbutyl)-1-phenylpyrazole?
4-(1-chloro-3-methylbutyl)-1-phenylpyrazole has a molecular weight of 248.76 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-3-methylbutyl)-1-phenylpyrazole is sourced from PubChem (CID 61085631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).