1-[2-(3-chloropyrrolidin-1-yl)ethyl]-4-methylpyrazole

C10H16ClN3 — CID 130516358

IUPAC1-[2-(3-chloropyrrolidin-1-yl)ethyl]-4-methylpyrazole
SMILESCc1cnn(CCN2CCC(Cl)C2)c1
InChIInChI=1S/C10H16ClN3/c1-9-6-12-14(7-9)5-4-13-3-2-10(11)8-13/h6-7,10H,2-5,8H2,1H3
InChIKeySMAMSICYRPSGBP-UHFFFAOYSA-N
MW213.71 g/mol
LogP1.50
Rot. Bonds3

About 1-[2-(3-chloropyrrolidin-1-yl)ethyl]-4-methylpyrazole

1-[2-(3-chloropyrrolidin-1-yl)ethyl]-4-methylpyrazole (PubChem CID 130516358) has the molecular formula C10H16ClN3 and a molecular weight of 213.71 g/mol. Its IUPAC name is 1-[2-(3-chloropyrrolidin-1-yl)ethyl]-4-methylpyrazole.

Molecular Properties

Compound Name1-[2-(3-chloropyrrolidin-1-yl)ethyl]-4-methylpyrazole
PubChem CID130516358
Molecular FormulaC10H16ClN3
Molecular Weight213.71 g/mol
Exact Mass213.10
IUPAC Name1-[2-(3-chloropyrrolidin-1-yl)ethyl]-4-methylpyrazole
SMILESCc1cnn(CCN2CCC(Cl)C2)c1
InChIInChI=1S/C10H16ClN3/c1-9-6-12-14(7-9)5-4-13-3-2-10(11)8-13/h6-7,10H,2-5,8H2,1H3
InChIKeySMAMSICYRPSGBP-UHFFFAOYSA-N
XLogP1.50
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloropyrrolidin-1-yl)ethyl]-4-methylpyrazole?
The IUPAC name of 1-[2-(3-chloropyrrolidin-1-yl)ethyl]-4-methylpyrazole (CID 130516358) is 1-[2-(3-chloropyrrolidin-1-yl)ethyl]-4-methylpyrazole.
What is the SMILES notation for 1-[2-(3-chloropyrrolidin-1-yl)ethyl]-4-methylpyrazole?
The canonical SMILES for 1-[2-(3-chloropyrrolidin-1-yl)ethyl]-4-methylpyrazole is Cc1cnn(CCN2CCC(Cl)C2)c1.
What is the InChIKey of 1-[2-(3-chloropyrrolidin-1-yl)ethyl]-4-methylpyrazole?
The InChIKey is SMAMSICYRPSGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3/c1-9-6-12-14(7-9)5-4-13-3-2-10(11)8-13/h6-7,10H,2-5,8H2,1H3.
What are the key properties of 1-[2-(3-chloropyrrolidin-1-yl)ethyl]-4-methylpyrazole?
1-[2-(3-chloropyrrolidin-1-yl)ethyl]-4-methylpyrazole has a molecular weight of 213.71 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloropyrrolidin-1-yl)ethyl]-4-methylpyrazole is sourced from PubChem (CID 130516358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).