1-(2-chloro-4-fluorophenyl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine

C15H17ClFN3 — CID 46987011

IUPAC1-(2-chloro-4-fluorophenyl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine
SMILESC=CCn1cc(CNCc2ccc(F)cc2Cl)c(C)n1
InChIInChI=1S/C15H17ClFN3/c1-3-6-20-10-13(11(2)19-20)9-18-8-12-4-5-14(17)7-15(12)16/h3-5,7,10,18H,1,6,8-9H2,2H3
InChIKeyPAAJFFPFVTVNFV-UHFFFAOYSA-N
MW293.77 g/mol
LogP3.46
Rot. Bonds6

About 1-(2-chloro-4-fluorophenyl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine

1-(2-chloro-4-fluorophenyl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine (PubChem CID 46987011) has the molecular formula C15H17ClFN3 and a molecular weight of 293.77 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine
PubChem CID46987011
Molecular FormulaC15H17ClFN3
Molecular Weight293.77 g/mol
Exact Mass293.11
IUPAC Name1-(2-chloro-4-fluorophenyl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine
SMILESC=CCn1cc(CNCc2ccc(F)cc2Cl)c(C)n1
InChIInChI=1S/C15H17ClFN3/c1-3-6-20-10-13(11(2)19-20)9-18-8-12-4-5-14(17)7-15(12)16/h3-5,7,10,18H,1,6,8-9H2,2H3
InChIKeyPAAJFFPFVTVNFV-UHFFFAOYSA-N
XLogP3.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-chloro-4-fluorophenyl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine 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 1-(2-chloro-4-fluorophenyl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine (CID 46987011) is 1-(2-chloro-4-fluorophenyl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine is C=CCn1cc(CNCc2ccc(F)cc2Cl)c(C)n1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine?
The InChIKey is PAAJFFPFVTVNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3/c1-3-6-20-10-13(11(2)19-20)9-18-8-12-4-5-14(17)7-15(12)16/h3-5,7,10,18H,1,6,8-9H2,2H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine?
1-(2-chloro-4-fluorophenyl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine has a molecular weight of 293.77 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 46987011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).