4-(1-chloroethyl)-3,5-dimethyl-1-propan-2-ylpyrazole

C10H17ClN2 — CID 62729832

IUPAC4-(1-chloroethyl)-3,5-dimethyl-1-propan-2-ylpyrazole
SMILESCc1nn(C(C)C)c(C)c1C(C)Cl
InChIInChI=1S/C10H17ClN2/c1-6(2)13-9(5)10(7(3)11)8(4)12-13/h6-7H,1-5H3
InChIKeyBEYBDEFMBUVGIL-UHFFFAOYSA-N
MW200.71 g/mol
LogP3.38
Rot. Bonds2

About 4-(1-chloroethyl)-3,5-dimethyl-1-propan-2-ylpyrazole

4-(1-chloroethyl)-3,5-dimethyl-1-propan-2-ylpyrazole (PubChem CID 62729832) has the molecular formula C10H17ClN2 and a molecular weight of 200.71 g/mol. Its IUPAC name is 4-(1-chloroethyl)-3,5-dimethyl-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-3,5-dimethyl-1-propan-2-ylpyrazole
PubChem CID62729832
Molecular FormulaC10H17ClN2
Molecular Weight200.71 g/mol
Exact Mass200.11
IUPAC Name4-(1-chloroethyl)-3,5-dimethyl-1-propan-2-ylpyrazole
SMILESCc1nn(C(C)C)c(C)c1C(C)Cl
InChIInChI=1S/C10H17ClN2/c1-6(2)13-9(5)10(7(3)11)8(4)12-13/h6-7H,1-5H3
InChIKeyBEYBDEFMBUVGIL-UHFFFAOYSA-N
XLogP3.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.71
LogP ≤ 53.38
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-butan-2-yl-4-(1-chloroethyl)-3,5-dimethylpyrazole
CID 62731102
N-[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)ethyl]cyclopropanamine
CID 115704638
2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propanoic acid
CID 23005851
1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-N-methylpropan-1-amine
CID 62730290
4-fluoro-3,5-dimethyl-1-propan-2-ylpyrazole
CID 134417435
2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propan-2-ol
CID 115020800
3,5-dimethyl-N-(3-methylbutan-2-yl)-1-propan-2-ylpyrazol-4-amine
CID 60932577
4-(1-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole
CID 62731648
4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole
CID 83168709
4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole
CID 62731294
6-methyl-2,4,5-tri(propan-2-yl)pyridazin-3-one
CID 15054348
2-N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propane-1,2-diamine
CID 103389327

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-3,5-dimethyl-1-propan-2-ylpyrazole?
The IUPAC name of 4-(1-chloroethyl)-3,5-dimethyl-1-propan-2-ylpyrazole (CID 62729832) is 4-(1-chloroethyl)-3,5-dimethyl-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-3,5-dimethyl-1-propan-2-ylpyrazole?
The canonical SMILES for 4-(1-chloroethyl)-3,5-dimethyl-1-propan-2-ylpyrazole is Cc1nn(C(C)C)c(C)c1C(C)Cl.
What is the InChIKey of 4-(1-chloroethyl)-3,5-dimethyl-1-propan-2-ylpyrazole?
The InChIKey is BEYBDEFMBUVGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2/c1-6(2)13-9(5)10(7(3)11)8(4)12-13/h6-7H,1-5H3.
What are the key properties of 4-(1-chloroethyl)-3,5-dimethyl-1-propan-2-ylpyrazole?
4-(1-chloroethyl)-3,5-dimethyl-1-propan-2-ylpyrazole has a molecular weight of 200.71 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-3,5-dimethyl-1-propan-2-ylpyrazole is sourced from PubChem (CID 62729832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).