[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanamine

C11H12ClN3 — CID 5200398

IUPAC[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanamine
SMILESNCc1ccc(Cn2cc(Cl)cn2)cc1
InChIInChI=1S/C11H12ClN3/c12-11-6-14-15(8-11)7-10-3-1-9(5-13)2-4-10/h1-4,6,8H,5,7,13H2
InChIKeyXUAZPTUZVDPOEK-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.04
Rot. Bonds3

About [4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanamine

[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanamine (PubChem CID 5200398) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is [4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanamine
PubChem CID5200398
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanamine
SMILESNCc1ccc(Cn2cc(Cl)cn2)cc1
InChIInChI=1S/C11H12ClN3/c12-11-6-14-15(8-11)7-10-3-1-9(5-13)2-4-10/h1-4,6,8H,5,7,13H2
InChIKeyXUAZPTUZVDPOEK-UHFFFAOYSA-N
XLogP2.04
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanamine?
The IUPAC name of [4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanamine (CID 5200398) is [4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanamine.
What is the SMILES notation for [4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanamine?
The canonical SMILES for [4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanamine is NCc1ccc(Cn2cc(Cl)cn2)cc1.
What is the InChIKey of [4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanamine?
The InChIKey is XUAZPTUZVDPOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c12-11-6-14-15(8-11)7-10-3-1-9(5-13)2-4-10/h1-4,6,8H,5,7,13H2.
What are the key properties of [4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanamine?
[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanamine has a molecular weight of 221.69 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanamine is sourced from PubChem (CID 5200398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).