2-(chloromethyl)-3-(1-methylpyrazol-4-yl)propanenitrile

C8H10ClN3 — CID 63214950

IUPAC2-(chloromethyl)-3-(1-methylpyrazol-4-yl)propanenitrile
SMILESCn1cc(CC(C#N)CCl)cn1
InChIInChI=1S/C8H10ClN3/c1-12-6-8(5-11-12)2-7(3-9)4-10/h5-7H,2-3H2,1H3
InChIKeyZYJZQVHRSKGDKA-UHFFFAOYSA-N
MW183.64 g/mol
LogP1.34
Rot. Bonds3

About 2-(chloromethyl)-3-(1-methylpyrazol-4-yl)propanenitrile

2-(chloromethyl)-3-(1-methylpyrazol-4-yl)propanenitrile (PubChem CID 63214950) has the molecular formula C8H10ClN3 and a molecular weight of 183.64 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(1-methylpyrazol-4-yl)propanenitrile.

Molecular Properties

Compound Name2-(chloromethyl)-3-(1-methylpyrazol-4-yl)propanenitrile
PubChem CID63214950
Molecular FormulaC8H10ClN3
Molecular Weight183.64 g/mol
Exact Mass183.06
IUPAC Name2-(chloromethyl)-3-(1-methylpyrazol-4-yl)propanenitrile
SMILESCn1cc(CC(C#N)CCl)cn1
InChIInChI=1S/C8H10ClN3/c1-12-6-8(5-11-12)2-7(3-9)4-10/h5-7H,2-3H2,1H3
InChIKeyZYJZQVHRSKGDKA-UHFFFAOYSA-N
XLogP1.34
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-4-(1-methylpyrazol-4-yl)butanenitrile
CID 103015098
2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol
CID 79450253
2-methyl-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 62505178
4-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-1-methylpyrazole
CID 66050323
1,1-difluoro-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 103516463
2-methyl-3-(1-methylpyrazol-4-yl)propanal
CID 64666214
1,1-dimethoxy-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 79492316
N,2-dimethyl-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 62530457
ethane;4-ethyl-1-methylpyrazole
CID 143829284
1-(5-methylpyrazin-2-yl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 105114103
1-(1,5-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 105114026
2-(1-methylpyrazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol
CID 115780286

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(1-methylpyrazol-4-yl)propanenitrile?
The IUPAC name of 2-(chloromethyl)-3-(1-methylpyrazol-4-yl)propanenitrile (CID 63214950) is 2-(chloromethyl)-3-(1-methylpyrazol-4-yl)propanenitrile.
What is the SMILES notation for 2-(chloromethyl)-3-(1-methylpyrazol-4-yl)propanenitrile?
The canonical SMILES for 2-(chloromethyl)-3-(1-methylpyrazol-4-yl)propanenitrile is Cn1cc(CC(C#N)CCl)cn1.
What is the InChIKey of 2-(chloromethyl)-3-(1-methylpyrazol-4-yl)propanenitrile?
The InChIKey is ZYJZQVHRSKGDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3/c1-12-6-8(5-11-12)2-7(3-9)4-10/h5-7H,2-3H2,1H3.
What are the key properties of 2-(chloromethyl)-3-(1-methylpyrazol-4-yl)propanenitrile?
2-(chloromethyl)-3-(1-methylpyrazol-4-yl)propanenitrile has a molecular weight of 183.64 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(1-methylpyrazol-4-yl)propanenitrile is sourced from PubChem (CID 63214950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).