4-(3-chloropropyl)-1-propan-2-ylpyrazole

C9H15ClN2 — CID 62719458

IUPAC4-(3-chloropropyl)-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(CCCCl)cn1
InChIInChI=1S/C9H15ClN2/c1-8(2)12-7-9(6-11-12)4-3-5-10/h6-8H,3-5H2,1-2H3
InChIKeyBOFXNBNUHLTCKQ-UHFFFAOYSA-N
MW186.69 g/mol
LogP2.64
Rot. Bonds4

About 4-(3-chloropropyl)-1-propan-2-ylpyrazole

4-(3-chloropropyl)-1-propan-2-ylpyrazole (PubChem CID 62719458) has the molecular formula C9H15ClN2 and a molecular weight of 186.69 g/mol. Its IUPAC name is 4-(3-chloropropyl)-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-(3-chloropropyl)-1-propan-2-ylpyrazole
PubChem CID62719458
Molecular FormulaC9H15ClN2
Molecular Weight186.69 g/mol
Exact Mass186.09
IUPAC Name4-(3-chloropropyl)-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(CCCCl)cn1
InChIInChI=1S/C9H15ClN2/c1-8(2)12-7-9(6-11-12)4-3-5-10/h6-8H,3-5H2,1-2H3
InChIKeyBOFXNBNUHLTCKQ-UHFFFAOYSA-N
XLogP2.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.69
LogP ≤ 52.64
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

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CID 23005813
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CID 43124222
alpha,1-Dimethyl-1H-pyrazole-4-ethanamine
CID 43199853
4-(2-chloroethyl)-1-methyl-1H-pyrazole
CID 59525686
2,2-dimethyl-1-(1-methyl-1H-pyrazol-4-yl)propan-1-amine dihydrochloride
CID 54593542
4-(1-methyl-1H-pyrazol-4-yl)butan-2-amine
CID 62127805
1-(1-ethyl-1H-pyrazol-4-yl)propan-1-amine
CID 23005819
1-(2-Fluoroethyl)-4-pentylpyrazole
CID 69998690
1-(2,2-Difluoroethyl)-4-(2-methylpropyl)pyrazole
CID 118301776
4-(3-Methylbutyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 118301778
4-(2-Methylpropyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 118301780
1-(2-Fluoroethyl)-4-(3-methylbutyl)pyrazole
CID 118303914

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-1-propan-2-ylpyrazole?
The IUPAC name of 4-(3-chloropropyl)-1-propan-2-ylpyrazole (CID 62719458) is 4-(3-chloropropyl)-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-(3-chloropropyl)-1-propan-2-ylpyrazole?
The canonical SMILES for 4-(3-chloropropyl)-1-propan-2-ylpyrazole is CC(C)n1cc(CCCCl)cn1.
What is the InChIKey of 4-(3-chloropropyl)-1-propan-2-ylpyrazole?
The InChIKey is BOFXNBNUHLTCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2/c1-8(2)12-7-9(6-11-12)4-3-5-10/h6-8H,3-5H2,1-2H3.
What are the key properties of 4-(3-chloropropyl)-1-propan-2-ylpyrazole?
4-(3-chloropropyl)-1-propan-2-ylpyrazole has a molecular weight of 186.69 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-1-propan-2-ylpyrazole is sourced from PubChem (CID 62719458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).