3-(4-chloro-2-methylpentan-2-yl)-1-methylpyrazole

C10H17ClN2 — CID 103131988

IUPAC3-(4-chloro-2-methylpentan-2-yl)-1-methylpyrazole
SMILESCC(Cl)CC(C)(C)c1ccn(C)n1
InChIInChI=1S/C10H17ClN2/c1-8(11)7-10(2,3)9-5-6-13(4)12-9/h5-6,8H,7H2,1-4H3
InChIKeyDSCDTNQHBIQUMG-UHFFFAOYSA-N
MW200.71 g/mol
LogP2.72
Rot. Bonds3

About 3-(4-chloro-2-methylpentan-2-yl)-1-methylpyrazole

3-(4-chloro-2-methylpentan-2-yl)-1-methylpyrazole (PubChem CID 103131988) has the molecular formula C10H17ClN2 and a molecular weight of 200.71 g/mol. Its IUPAC name is 3-(4-chloro-2-methylpentan-2-yl)-1-methylpyrazole.

Molecular Properties

Compound Name3-(4-chloro-2-methylpentan-2-yl)-1-methylpyrazole
PubChem CID103131988
Molecular FormulaC10H17ClN2
Molecular Weight200.71 g/mol
Exact Mass200.11
IUPAC Name3-(4-chloro-2-methylpentan-2-yl)-1-methylpyrazole
SMILESCC(Cl)CC(C)(C)c1ccn(C)n1
InChIInChI=1S/C10H17ClN2/c1-8(11)7-10(2,3)9-5-6-13(4)12-9/h5-6,8H,7H2,1-4H3
InChIKeyDSCDTNQHBIQUMG-UHFFFAOYSA-N
XLogP2.72
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.71
LogP ≤ 52.72
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

3-tert-butyl-1-[4-methyl-4-(1-methylpyrazol-3-yl)pentan-2-yl]pyrazole
CID 170364696
2,4-dimethyl-3-(1-methylpyrazol-3-yl)pentan-3-ol
CID 130529005
3,3-dimethyl-2-(1-methylpyrazol-3-yl)butan-2-ol
CID 103130270
2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82871684
2-fluoro-3,3-dimethyl-2-(1-methylpyrazol-3-yl)butan-1-amine
CID 103132884
2-hydroxy-2-(1-methylpyrazol-3-yl)propanal
CID 103130216
(1S)-1-(4-iodophenyl)-1-(1-methylpyrazol-3-yl)ethanol
CID 124638248
3-(3-chloro-2-methylbutyl)-1-methylpyrazole
CID 82876102
3-amino-4-methyl-4-(1-methylpyrazol-3-yl)pentanoic acid
CID 118871823
1-cyclopropyl-2-(1-methylpyrazol-3-yl)propan-2-ol
CID 103130333
2-(1-methylpyrazol-3-yl)-2-nitropropan-1-ol
CID 118318131
1-methyl-N-(4-methyl-4-phenylpentan-2-yl)pyrazol-3-amine
CID 60809957

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylpentan-2-yl)-1-methylpyrazole?
The IUPAC name of 3-(4-chloro-2-methylpentan-2-yl)-1-methylpyrazole (CID 103131988) is 3-(4-chloro-2-methylpentan-2-yl)-1-methylpyrazole.
What is the SMILES notation for 3-(4-chloro-2-methylpentan-2-yl)-1-methylpyrazole?
The canonical SMILES for 3-(4-chloro-2-methylpentan-2-yl)-1-methylpyrazole is CC(Cl)CC(C)(C)c1ccn(C)n1.
What is the InChIKey of 3-(4-chloro-2-methylpentan-2-yl)-1-methylpyrazole?
The InChIKey is DSCDTNQHBIQUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2/c1-8(11)7-10(2,3)9-5-6-13(4)12-9/h5-6,8H,7H2,1-4H3.
What are the key properties of 3-(4-chloro-2-methylpentan-2-yl)-1-methylpyrazole?
3-(4-chloro-2-methylpentan-2-yl)-1-methylpyrazole has a molecular weight of 200.71 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylpentan-2-yl)-1-methylpyrazole is sourced from PubChem (CID 103131988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).