3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine

C13H12ClN3 — CID 54970106

IUPAC3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C13H12ClN3/c14-13-8-16-17(10-13)9-12-4-1-3-11(7-12)5-2-6-15/h1,3-4,7-8,10H,6,9,15H2
InChIKeyMGIDWBVHTYLNRQ-UHFFFAOYSA-N
MW245.71 g/mol
LogP1.89
Rot. Bonds2

About 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine

3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine (PubChem CID 54970106) has the molecular formula C13H12ClN3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine
PubChem CID54970106
Molecular FormulaC13H12ClN3
Molecular Weight245.71 g/mol
Exact Mass245.07
IUPAC Name3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C13H12ClN3/c14-13-8-16-17(10-13)9-12-4-1-3-11(7-12)5-2-6-15/h1,3-4,7-8,10H,6,9,15H2
InChIKeyMGIDWBVHTYLNRQ-UHFFFAOYSA-N
XLogP1.89
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 54970007
3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54970196
3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide
CID 61035925
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyridin-2-one
CID 54970151
1-[(3-chlorophenyl)methyl]pyrazol-4-amine
CID 7017127
[5-[(4-chloropyrazol-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107878770
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 54983226
3-[3-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 54969973
3-[3-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine
CID 62973302
3-[(4-chloropyrazol-1-yl)methyl]-N-(2-methylpropyl)benzamide
CID 3238106
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol
CID 114681109
3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219655

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine (CID 54970106) is 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine is NCC#Cc1cccc(Cn2cc(Cl)cn2)c1.
What is the InChIKey of 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is MGIDWBVHTYLNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3/c14-13-8-16-17(10-13)9-12-4-1-3-11(7-12)5-2-6-15/h1,3-4,7-8,10H,6,9,15H2.
What are the key properties of 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine?
3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine has a molecular weight of 245.71 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 54970106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).