4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole

C11H17ClN2 — CID 62731294

IUPAC4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole
SMILESCc1nn(CC2CC2)c(C)c1C(C)Cl
InChIInChI=1S/C11H17ClN2/c1-7(12)11-8(2)13-14(9(11)3)6-10-4-5-10/h7,10H,4-6H2,1-3H3
InChIKeyBNDOQLDPRPACFI-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.21
Rot. Bonds3

About 4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole

4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole (PubChem CID 62731294) has the molecular formula C11H17ClN2 and a molecular weight of 212.72 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole
PubChem CID62731294
Molecular FormulaC11H17ClN2
Molecular Weight212.72 g/mol
Exact Mass212.11
IUPAC Name4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole
SMILESCc1nn(CC2CC2)c(C)c1C(C)Cl
InChIInChI=1S/C11H17ClN2/c1-7(12)11-8(2)13-14(9(11)3)6-10-4-5-10/h7,10H,4-6H2,1-3H3
InChIKeyBNDOQLDPRPACFI-UHFFFAOYSA-N
XLogP3.21
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.21
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-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 62731910
4-(1-chloroethyl)-3,5-dimethyl-1-[(5-methyloxolan-2-yl)methyl]pyrazole
CID 103139492
1-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]ethanamine
CID 62729112
N-[1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
CID 62731006
3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine
CID 79619921
1-[1-(cyclobutylmethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 65463065
1-[3,5-dimethyl-1-(oxan-4-ylmethyl)pyrazol-4-yl]ethanol
CID 55108887
1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]ethanol
CID 62729993
4-(1-chloroethyl)-3,5-dimethyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrazole
CID 63771481
4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole
CID 83168709
4-(1-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole
CID 62731648
4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole
CID 106730667

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole?
The IUPAC name of 4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole (CID 62731294) is 4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole?
The canonical SMILES for 4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole is Cc1nn(CC2CC2)c(C)c1C(C)Cl.
What is the InChIKey of 4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole?
The InChIKey is BNDOQLDPRPACFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2/c1-7(12)11-8(2)13-14(9(11)3)6-10-4-5-10/h7,10H,4-6H2,1-3H3.
What are the key properties of 4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole?
4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole has a molecular weight of 212.72 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 62731294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).