3-(4-chloro-4-cyclopropylbutyl)-1-propan-2-ylpyrazole

C13H21ClN2 — CID 64801928

IUPAC3-(4-chloro-4-cyclopropylbutyl)-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(CCCC(Cl)C2CC2)n1
InChIInChI=1S/C13H21ClN2/c1-10(2)16-9-8-12(15-16)4-3-5-13(14)11-6-7-11/h8-11,13H,3-7H2,1-2H3
InChIKeySLPSFAIRQBDDNP-UHFFFAOYSA-N
MW240.78 g/mol
LogP3.80
Rot. Bonds6

About 3-(4-chloro-4-cyclopropylbutyl)-1-propan-2-ylpyrazole

3-(4-chloro-4-cyclopropylbutyl)-1-propan-2-ylpyrazole (PubChem CID 64801928) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is 3-(4-chloro-4-cyclopropylbutyl)-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-(4-chloro-4-cyclopropylbutyl)-1-propan-2-ylpyrazole
PubChem CID64801928
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC Name3-(4-chloro-4-cyclopropylbutyl)-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(CCCC(Cl)C2CC2)n1
InChIInChI=1S/C13H21ClN2/c1-10(2)16-9-8-12(15-16)4-3-5-13(14)11-6-7-11/h8-11,13H,3-7H2,1-2H3
InChIKeySLPSFAIRQBDDNP-UHFFFAOYSA-N
XLogP3.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 53.80
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

1-cyclopropyl-N-ethyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 64772039
5-(4-chloro-4-cyclopropylbutyl)-1-methylpyrazole
CID 103013956
1-cyclopropyl-4-(1-methylpyrazol-3-yl)butan-1-ol
CID 82870522
1-cyclopropyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-one
CID 64773472
2-methyl-4-(1-propan-2-ylpyrazol-3-yl)butan-1-ol
CID 64801344
2-(1-propan-2-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanol
CID 105103437
N-methyl-1-(4-propan-2-ylcyclohexyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 65424963
2-(1-propan-2-ylpyrazol-3-yl)ethylhydrazine
CID 105220698
1-cyclohexyl-2-(1-propan-2-ylpyrazol-3-yl)ethanol
CID 64770987
4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine
CID 106122187
1-(1-propan-2-ylpyrazol-3-yl)hexan-3-amine
CID 64773654
2-methyl-4-(1-propan-2-ylpyrazol-3-yl)butanoic acid
CID 81009367

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-4-cyclopropylbutyl)-1-propan-2-ylpyrazole?
The IUPAC name of 3-(4-chloro-4-cyclopropylbutyl)-1-propan-2-ylpyrazole (CID 64801928) is 3-(4-chloro-4-cyclopropylbutyl)-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-(4-chloro-4-cyclopropylbutyl)-1-propan-2-ylpyrazole?
The canonical SMILES for 3-(4-chloro-4-cyclopropylbutyl)-1-propan-2-ylpyrazole is CC(C)n1ccc(CCCC(Cl)C2CC2)n1.
What is the InChIKey of 3-(4-chloro-4-cyclopropylbutyl)-1-propan-2-ylpyrazole?
The InChIKey is SLPSFAIRQBDDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-10(2)16-9-8-12(15-16)4-3-5-13(14)11-6-7-11/h8-11,13H,3-7H2,1-2H3.
What are the key properties of 3-(4-chloro-4-cyclopropylbutyl)-1-propan-2-ylpyrazole?
3-(4-chloro-4-cyclopropylbutyl)-1-propan-2-ylpyrazole has a molecular weight of 240.78 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-4-cyclopropylbutyl)-1-propan-2-ylpyrazole is sourced from PubChem (CID 64801928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).