4-(chloromethyl)-N,3-dimethyl-N-(oxolan-3-yl)-1-phenylpyrazol-5-amine

C16H20ClN3O — CID 82730439

IUPAC4-(chloromethyl)-N,3-dimethyl-N-(oxolan-3-yl)-1-phenylpyrazol-5-amine
SMILESCc1nn(-c2ccccc2)c(N(C)C2CCOC2)c1CCl
InChIInChI=1S/C16H20ClN3O/c1-12-15(10-17)16(19(2)14-8-9-21-11-14)20(18-12)13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3
InChIKeyFOQVZMNWXZQPNL-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.14
Rot. Bonds4

About 4-(chloromethyl)-N,3-dimethyl-N-(oxolan-3-yl)-1-phenylpyrazol-5-amine

4-(chloromethyl)-N,3-dimethyl-N-(oxolan-3-yl)-1-phenylpyrazol-5-amine (PubChem CID 82730439) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 4-(chloromethyl)-N,3-dimethyl-N-(oxolan-3-yl)-1-phenylpyrazol-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N,3-dimethyl-N-(oxolan-3-yl)-1-phenylpyrazol-5-amine
PubChem CID82730439
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name4-(chloromethyl)-N,3-dimethyl-N-(oxolan-3-yl)-1-phenylpyrazol-5-amine
SMILESCc1nn(-c2ccccc2)c(N(C)C2CCOC2)c1CCl
InChIInChI=1S/C16H20ClN3O/c1-12-15(10-17)16(19(2)14-8-9-21-11-14)20(18-12)13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3
InChIKeyFOQVZMNWXZQPNL-UHFFFAOYSA-N
XLogP3.14
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-N,3-dimethyl-N-(oxolan-3-yl)-1-phenylpyrazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N,3-dimethyl-N-(oxolan-3-yl)-1-phenylpyrazol-5-amine?
The IUPAC name of 4-(chloromethyl)-N,3-dimethyl-N-(oxolan-3-yl)-1-phenylpyrazol-5-amine (CID 82730439) is 4-(chloromethyl)-N,3-dimethyl-N-(oxolan-3-yl)-1-phenylpyrazol-5-amine.
What is the SMILES notation for 4-(chloromethyl)-N,3-dimethyl-N-(oxolan-3-yl)-1-phenylpyrazol-5-amine?
The canonical SMILES for 4-(chloromethyl)-N,3-dimethyl-N-(oxolan-3-yl)-1-phenylpyrazol-5-amine is Cc1nn(-c2ccccc2)c(N(C)C2CCOC2)c1CCl.
What is the InChIKey of 4-(chloromethyl)-N,3-dimethyl-N-(oxolan-3-yl)-1-phenylpyrazol-5-amine?
The InChIKey is FOQVZMNWXZQPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-12-15(10-17)16(19(2)14-8-9-21-11-14)20(18-12)13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3.
What are the key properties of 4-(chloromethyl)-N,3-dimethyl-N-(oxolan-3-yl)-1-phenylpyrazol-5-amine?
4-(chloromethyl)-N,3-dimethyl-N-(oxolan-3-yl)-1-phenylpyrazol-5-amine has a molecular weight of 305.81 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N,3-dimethyl-N-(oxolan-3-yl)-1-phenylpyrazol-5-amine is sourced from PubChem (CID 82730439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).