5-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine

C16H13N5S — CID 66768358

IUPAC5-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine
SMILESNc1ccc(-c2[nH]nc(N)c2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H13N5S/c17-10-7-5-9(6-8-10)14-13(15(18)21-20-14)16-19-11-3-1-2-4-12(11)22-16/h1-8H,17H2,(H3,18,20,21)
InChIKeyCZHVNYXYWWFVBA-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.52
Rot. Bonds2

About 5-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine

5-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine (PubChem CID 66768358) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is 5-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine
PubChem CID66768358
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC Name5-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine
SMILESNc1ccc(-c2[nH]nc(N)c2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H13N5S/c17-10-7-5-9(6-8-10)14-13(15(18)21-20-14)16-19-11-3-1-2-4-12(11)22-16/h1-8H,17H2,(H3,18,20,21)
InChIKeyCZHVNYXYWWFVBA-UHFFFAOYSA-N
XLogP3.52
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine?
The IUPAC name of 5-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine (CID 66768358) is 5-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine?
The canonical SMILES for 5-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine is Nc1ccc(-c2[nH]nc(N)c2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 5-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine?
The InChIKey is CZHVNYXYWWFVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S/c17-10-7-5-9(6-8-10)14-13(15(18)21-20-14)16-19-11-3-1-2-4-12(11)22-16/h1-8H,17H2,(H3,18,20,21).
What are the key properties of 5-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine?
5-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine has a molecular weight of 307.38 g/mol, XLogP of 3.52, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine is sourced from PubChem (CID 66768358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).