4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline;dihydrochloride

C12H17Cl2N3 — CID 45123702

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline;dihydrochloride
SMILESCc1cc(C)n(Cc2ccc(N)cc2)n1.Cl.Cl
InChIInChI=1S/C12H15N3.2ClH/c1-9-7-10(2)15(14-9)8-11-3-5-12(13)6-4-11;;/h3-7H,8,13H2,1-2H3;2*1H
InChIKeyACMFNEADGQXGJL-UHFFFAOYSA-N
MW274.20 g/mol
LogP2.97
Rot. Bonds2

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline;dihydrochloride

4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline;dihydrochloride (PubChem CID 45123702) has the molecular formula C12H17Cl2N3 and a molecular weight of 274.20 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline;dihydrochloride.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline;dihydrochloride
PubChem CID45123702
Molecular FormulaC12H17Cl2N3
Molecular Weight274.20 g/mol
Exact Mass273.08
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline;dihydrochloride
SMILESCc1cc(C)n(Cc2ccc(N)cc2)n1.Cl.Cl
InChIInChI=1S/C12H15N3.2ClH/c1-9-7-10(2)15(14-9)8-11-3-5-12(13)6-4-11;;/h3-7H,8,13H2,1-2H3;2*1H
InChIKeyACMFNEADGQXGJL-UHFFFAOYSA-N
XLogP2.97
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole;ethane
CID 144748277
4-[(3,5-dimethylpyrazol-1-yl)methyl]benzaldehyde
CID 166920797
1-(furan-3-ylmethyl)-3,5-dimethylpyrazole
CID 83183212
[2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]phenyl]methanamine
CID 16792269
2-chloro-4-[(3,5-dimethylpyrazol-1-yl)methyl]pyridine
CID 62471489
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CID 56604539
(E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375502
N-(1-aminopropan-2-yl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide;hydrochloride
CID 119581708
N-(2-aminophenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 58930508
2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-methylpyrimidin-4-amine
CID 80654966
2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 23377749
N-(4-carbamoylphenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 48980777

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline;dihydrochloride?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline;dihydrochloride (CID 45123702) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline;dihydrochloride.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline;dihydrochloride?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline;dihydrochloride is Cc1cc(C)n(Cc2ccc(N)cc2)n1.Cl.Cl.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline;dihydrochloride?
The InChIKey is ACMFNEADGQXGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3.2ClH/c1-9-7-10(2)15(14-9)8-11-3-5-12(13)6-4-11;;/h3-7H,8,13H2,1-2H3;2*1H.
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline;dihydrochloride?
4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline;dihydrochloride has a molecular weight of 274.20 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]aniline;dihydrochloride is sourced from PubChem (CID 45123702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).