(2-methylsulfanylphenyl)-(1-phenylpyrazol-4-yl)methanamine

C17H17N3S — CID 79212353

IUPAC(2-methylsulfanylphenyl)-(1-phenylpyrazol-4-yl)methanamine
SMILESCSc1ccccc1C(N)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H17N3S/c1-21-16-10-6-5-9-15(16)17(18)13-11-19-20(12-13)14-7-3-2-4-8-14/h2-12,17H,18H2,1H3
InChIKeyJJQCMPKZXWCPSH-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.64
Rot. Bonds4

About (2-methylsulfanylphenyl)-(1-phenylpyrazol-4-yl)methanamine

(2-methylsulfanylphenyl)-(1-phenylpyrazol-4-yl)methanamine (PubChem CID 79212353) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)-(1-phenylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name(2-methylsulfanylphenyl)-(1-phenylpyrazol-4-yl)methanamine
PubChem CID79212353
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name(2-methylsulfanylphenyl)-(1-phenylpyrazol-4-yl)methanamine
SMILESCSc1ccccc1C(N)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H17N3S/c1-21-16-10-6-5-9-15(16)17(18)13-11-19-20(12-13)14-7-3-2-4-8-14/h2-12,17H,18H2,1H3
InChIKeyJJQCMPKZXWCPSH-UHFFFAOYSA-N
XLogP3.64
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole
CID 79211846
(2-fluorophenyl)-(1-phenylpyrazol-4-yl)methanamine
CID 43322500
(4-bromo-2-fluorophenyl)-(1-phenylpyrazol-4-yl)methanamine
CID 43322483
2-methyl-1-(1-phenylpyrazol-4-yl)prop-2-en-1-amine
CID 105163593
(3-ethylphenyl)-(1-phenylpyrazol-4-yl)methanamine
CID 105171096
1-(1-phenylpyrazol-4-yl)ethylhydrazine
CID 81470645
(1-phenylpyrazol-4-yl)methanediol
CID 70397428
4-[bromo-(2-fluorophenyl)methyl]-1-phenylpyrazole
CID 61096147
1-(2-fluorophenyl)-N-methyl-1-(1-phenylpyrazol-4-yl)methanamine
CID 43486021
(1-phenylpyrazol-4-yl)-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanamine
CID 43559619
2,2,3,3,3-pentafluoro-1-(1-phenylpyrazol-4-yl)propan-1-amine
CID 43248561
3-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]butan-2-amine
CID 81300600

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl)-(1-phenylpyrazol-4-yl)methanamine?
The IUPAC name of (2-methylsulfanylphenyl)-(1-phenylpyrazol-4-yl)methanamine (CID 79212353) is (2-methylsulfanylphenyl)-(1-phenylpyrazol-4-yl)methanamine.
What is the SMILES notation for (2-methylsulfanylphenyl)-(1-phenylpyrazol-4-yl)methanamine?
The canonical SMILES for (2-methylsulfanylphenyl)-(1-phenylpyrazol-4-yl)methanamine is CSc1ccccc1C(N)c1cnn(-c2ccccc2)c1.
What is the InChIKey of (2-methylsulfanylphenyl)-(1-phenylpyrazol-4-yl)methanamine?
The InChIKey is JJQCMPKZXWCPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-21-16-10-6-5-9-15(16)17(18)13-11-19-20(12-13)14-7-3-2-4-8-14/h2-12,17H,18H2,1H3.
What are the key properties of (2-methylsulfanylphenyl)-(1-phenylpyrazol-4-yl)methanamine?
(2-methylsulfanylphenyl)-(1-phenylpyrazol-4-yl)methanamine has a molecular weight of 295.41 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl)-(1-phenylpyrazol-4-yl)methanamine is sourced from PubChem (CID 79212353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).