5-(benzylsulfanylmethyl)-1H-pyrazol-4-amine;hydrochloride

C11H14ClN3S — CID 122673410

IUPAC5-(benzylsulfanylmethyl)-1H-pyrazol-4-amine;hydrochloride
SMILESCl.Nc1cn[nH]c1CSCc1ccccc1
InChIInChI=1S/C11H13N3S.ClH/c12-10-6-13-14-11(10)8-15-7-9-4-2-1-3-5-9;/h1-6H,7-8,12H2,(H,13,14);1H
InChIKeyANAHJTOXEXELGC-UHFFFAOYSA-N
MW255.77 g/mol
LogP2.85
Rot. Bonds4

About 5-(benzylsulfanylmethyl)-1H-pyrazol-4-amine;hydrochloride

5-(benzylsulfanylmethyl)-1H-pyrazol-4-amine;hydrochloride (PubChem CID 122673410) has the molecular formula C11H14ClN3S and a molecular weight of 255.77 g/mol. Its IUPAC name is 5-(benzylsulfanylmethyl)-1H-pyrazol-4-amine;hydrochloride.

Molecular Properties

Compound Name5-(benzylsulfanylmethyl)-1H-pyrazol-4-amine;hydrochloride
PubChem CID122673410
Molecular FormulaC11H14ClN3S
Molecular Weight255.77 g/mol
Exact Mass255.06
IUPAC Name5-(benzylsulfanylmethyl)-1H-pyrazol-4-amine;hydrochloride
SMILESCl.Nc1cn[nH]c1CSCc1ccccc1
InChIInChI=1S/C11H13N3S.ClH/c12-10-6-13-14-11(10)8-15-7-9-4-2-1-3-5-9;/h1-6H,7-8,12H2,(H,13,14);1H
InChIKeyANAHJTOXEXELGC-UHFFFAOYSA-N
XLogP2.85
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-1H-pyrazole
CID 17155
3-(1H-Pyrazol-3-yl)aniline
CID 2735398
3-phenyl-1H-pyrazol-4-amine
CID 12327105
2-(1H-Pyrazol-5-yl)aniline
CID 257424
4-(1H-pyrazol-3-yl)aniline
CID 2735399
5-benzyl-1H-pyrazole
CID 4416282
3-(4-Fluorophenyl)-1H-pyrazol-4-amine
CID 13303426
Pyrazole, 4-amino-5-(p-tolyl)-
CID 13303427
3-(3-Methylphenyl)-1H-pyrazol-4-amine
CID 13303428
Pyrazole, 4-amino-5-(p-aminophenyl)-, hydrochloride
CID 13303420
3-(3-fluorophenyl)-1H-pyrazole hydrochloride
CID 126812234
5-(4-phenylbuta-1,3-dienyl)-1H-pyrazole
CID 2805490

Frequently Asked Questions

What is the IUPAC name of 5-(benzylsulfanylmethyl)-1H-pyrazol-4-amine;hydrochloride?
The IUPAC name of 5-(benzylsulfanylmethyl)-1H-pyrazol-4-amine;hydrochloride (CID 122673410) is 5-(benzylsulfanylmethyl)-1H-pyrazol-4-amine;hydrochloride.
What is the SMILES notation for 5-(benzylsulfanylmethyl)-1H-pyrazol-4-amine;hydrochloride?
The canonical SMILES for 5-(benzylsulfanylmethyl)-1H-pyrazol-4-amine;hydrochloride is Cl.Nc1cn[nH]c1CSCc1ccccc1.
What is the InChIKey of 5-(benzylsulfanylmethyl)-1H-pyrazol-4-amine;hydrochloride?
The InChIKey is ANAHJTOXEXELGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S.ClH/c12-10-6-13-14-11(10)8-15-7-9-4-2-1-3-5-9;/h1-6H,7-8,12H2,(H,13,14);1H.
What are the key properties of 5-(benzylsulfanylmethyl)-1H-pyrazol-4-amine;hydrochloride?
5-(benzylsulfanylmethyl)-1H-pyrazol-4-amine;hydrochloride has a molecular weight of 255.77 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylsulfanylmethyl)-1H-pyrazol-4-amine;hydrochloride is sourced from PubChem (CID 122673410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).