4-(4-chloro-3-methylpyrazol-1-yl)but-2-en-1-amine

C8H12ClN3 — CID 77110699

IUPAC4-(4-chloro-3-methylpyrazol-1-yl)but-2-en-1-amine
SMILESCc1nn(CC=CCN)cc1Cl
InChIInChI=1S/C8H12ClN3/c1-7-8(9)6-12(11-7)5-3-2-4-10/h2-3,6H,4-5,10H2,1H3
InChIKeyQZQPWFJBPPUKEE-UHFFFAOYSA-N
MW185.66 g/mol
LogP1.36
Rot. Bonds3

About 4-(4-chloro-3-methylpyrazol-1-yl)but-2-en-1-amine

4-(4-chloro-3-methylpyrazol-1-yl)but-2-en-1-amine (PubChem CID 77110699) has the molecular formula C8H12ClN3 and a molecular weight of 185.66 g/mol. Its IUPAC name is 4-(4-chloro-3-methylpyrazol-1-yl)but-2-en-1-amine.

Molecular Properties

Compound Name4-(4-chloro-3-methylpyrazol-1-yl)but-2-en-1-amine
PubChem CID77110699
Molecular FormulaC8H12ClN3
Molecular Weight185.66 g/mol
Exact Mass185.07
IUPAC Name4-(4-chloro-3-methylpyrazol-1-yl)but-2-en-1-amine
SMILESCc1nn(CC=CCN)cc1Cl
InChIInChI=1S/C8H12ClN3/c1-7-8(9)6-12(11-7)5-3-2-4-10/h2-3,6H,4-5,10H2,1H3
InChIKeyQZQPWFJBPPUKEE-UHFFFAOYSA-N
XLogP1.36
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.66
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylpyrazol-1-yl)but-2-en-1-amine?
The IUPAC name of 4-(4-chloro-3-methylpyrazol-1-yl)but-2-en-1-amine (CID 77110699) is 4-(4-chloro-3-methylpyrazol-1-yl)but-2-en-1-amine.
What is the SMILES notation for 4-(4-chloro-3-methylpyrazol-1-yl)but-2-en-1-amine?
The canonical SMILES for 4-(4-chloro-3-methylpyrazol-1-yl)but-2-en-1-amine is Cc1nn(CC=CCN)cc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylpyrazol-1-yl)but-2-en-1-amine?
The InChIKey is QZQPWFJBPPUKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3/c1-7-8(9)6-12(11-7)5-3-2-4-10/h2-3,6H,4-5,10H2,1H3.
What are the key properties of 4-(4-chloro-3-methylpyrazol-1-yl)but-2-en-1-amine?
4-(4-chloro-3-methylpyrazol-1-yl)but-2-en-1-amine has a molecular weight of 185.66 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylpyrazol-1-yl)but-2-en-1-amine is sourced from PubChem (CID 77110699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).