1-methyl-3-[4-(thietan-3-yl)phenyl]pyrazol-5-amine

C13H15N3S — CID 117365781

IUPAC1-methyl-3-[4-(thietan-3-yl)phenyl]pyrazol-5-amine
SMILESCn1nc(-c2ccc(C3CSC3)cc2)cc1N
InChIInChI=1S/C13H15N3S/c1-16-13(14)6-12(15-16)10-4-2-9(3-5-10)11-7-17-8-11/h2-6,11H,7-8,14H2,1H3
InChIKeyZCXPHIWDCMLWCM-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.50
Rot. Bonds2

About 1-methyl-3-[4-(thietan-3-yl)phenyl]pyrazol-5-amine

1-methyl-3-[4-(thietan-3-yl)phenyl]pyrazol-5-amine (PubChem CID 117365781) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 1-methyl-3-[4-(thietan-3-yl)phenyl]pyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-3-[4-(thietan-3-yl)phenyl]pyrazol-5-amine
PubChem CID117365781
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name1-methyl-3-[4-(thietan-3-yl)phenyl]pyrazol-5-amine
SMILESCn1nc(-c2ccc(C3CSC3)cc2)cc1N
InChIInChI=1S/C13H15N3S/c1-16-13(14)6-12(15-16)10-4-2-9(3-5-10)11-7-17-8-11/h2-6,11H,7-8,14H2,1H3
InChIKeyZCXPHIWDCMLWCM-UHFFFAOYSA-N
XLogP2.50
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(thietan-3-yl)phenyl]pyrazol-5-amine?
The IUPAC name of 1-methyl-3-[4-(thietan-3-yl)phenyl]pyrazol-5-amine (CID 117365781) is 1-methyl-3-[4-(thietan-3-yl)phenyl]pyrazol-5-amine.
What is the SMILES notation for 1-methyl-3-[4-(thietan-3-yl)phenyl]pyrazol-5-amine?
The canonical SMILES for 1-methyl-3-[4-(thietan-3-yl)phenyl]pyrazol-5-amine is Cn1nc(-c2ccc(C3CSC3)cc2)cc1N.
What is the InChIKey of 1-methyl-3-[4-(thietan-3-yl)phenyl]pyrazol-5-amine?
The InChIKey is ZCXPHIWDCMLWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-16-13(14)6-12(15-16)10-4-2-9(3-5-10)11-7-17-8-11/h2-6,11H,7-8,14H2,1H3.
What are the key properties of 1-methyl-3-[4-(thietan-3-yl)phenyl]pyrazol-5-amine?
1-methyl-3-[4-(thietan-3-yl)phenyl]pyrazol-5-amine has a molecular weight of 245.35 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(thietan-3-yl)phenyl]pyrazol-5-amine is sourced from PubChem (CID 117365781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).