(2-chlorophenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine

C13H16ClN3 — CID 115580073

IUPAC(2-chlorophenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
SMILESCc1nn(C)c(C)c1C(N)c1ccccc1Cl
InChIInChI=1S/C13H16ClN3/c1-8-12(9(2)17(3)16-8)13(15)10-6-4-5-7-11(10)14/h4-7,13H,15H2,1-3H3
InChIKeyPFHMJVWBVKODPN-UHFFFAOYSA-N
MW249.75 g/mol
LogP2.74
Rot. Bonds2

About (2-chlorophenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine

(2-chlorophenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine (PubChem CID 115580073) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is (2-chlorophenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name(2-chlorophenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
PubChem CID115580073
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name(2-chlorophenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
SMILESCc1nn(C)c(C)c1C(N)c1ccccc1Cl
InChIInChI=1S/C13H16ClN3/c1-8-12(9(2)17(3)16-8)13(15)10-6-4-5-7-11(10)14/h4-7,13H,15H2,1-3H3
InChIKeyPFHMJVWBVKODPN-UHFFFAOYSA-N
XLogP2.74
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-1-benzofuran-2-yl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 114321377
quinolin-8-yl-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 105172503
isoquinolin-4-yl-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 105147400
[2-(2-methoxyethoxy)phenyl]-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 105180506
(2,4,5-trimethylphenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 105155071
(2-chlorophenyl)-(3-methyltriazol-4-yl)methanamine
CID 114687461
2-(2,3-dichlorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 107311802
(2-chlorophenyl)-(1-methylindazol-3-yl)methanamine
CID 103126271
(3S)-3-(2-chlorophenyl)-3-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid
CID 97233551
[phenyl-(1,3,5-trimethylpyrazol-4-yl)methyl]hydrazine
CID 105282920
[4-(trifluoromethyl)-3-pyridinyl]-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 102709995
(2,6-difluoro-3-methylphenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 105175854

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine?
The IUPAC name of (2-chlorophenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine (CID 115580073) is (2-chlorophenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine.
What is the SMILES notation for (2-chlorophenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine?
The canonical SMILES for (2-chlorophenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine is Cc1nn(C)c(C)c1C(N)c1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine?
The InChIKey is PFHMJVWBVKODPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-8-12(9(2)17(3)16-8)13(15)10-6-4-5-7-11(10)14/h4-7,13H,15H2,1-3H3.
What are the key properties of (2-chlorophenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine?
(2-chlorophenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine has a molecular weight of 249.75 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-(1,3,5-trimethylpyrazol-4-yl)methanamine is sourced from PubChem (CID 115580073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).