3-N-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine

C16H14N6S — CID 66768481

IUPAC3-N-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine
SMILESNc1ccc(Nc2n[nH]c(N)c2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H14N6S/c17-9-5-7-10(8-6-9)19-15-13(14(18)21-22-15)16-20-11-3-1-2-4-12(11)23-16/h1-8H,17H2,(H4,18,19,21,22)
InChIKeyPLSYJNIKYWCABG-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.59
Rot. Bonds3

About 3-N-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine

3-N-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine (PubChem CID 66768481) has the molecular formula C16H14N6S and a molecular weight of 322.40 g/mol. Its IUPAC name is 3-N-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine
PubChem CID66768481
Molecular FormulaC16H14N6S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name3-N-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine
SMILESNc1ccc(Nc2n[nH]c(N)c2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H14N6S/c17-9-5-7-10(8-6-9)19-15-13(14(18)21-22-15)16-20-11-3-1-2-4-12(11)23-16/h1-8H,17H2,(H4,18,19,21,22)
InChIKeyPLSYJNIKYWCABG-UHFFFAOYSA-N
XLogP3.59
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

4-(1,3-benzothiazol-2-yl)-3-N-quinolin-8-yl-1H-pyrazole-3,5-diamine
CID 66768396
4-(1,3-benzothiazol-2-yl)-3-N-quinolin-5-yl-1H-pyrazole-3,5-diamine
CID 66768411
4-(1,3-benzothiazol-2-yl)-3-N-(3-methylbutyl)-1H-pyrazole-3,5-diamine
CID 66768018
5-(1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-2,4,6-triamine
CID 11404857
5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine
CID 3654738
4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen
CID 145349668
4-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-amine
CID 162259948
4-N-(1H-indazol-3-yl)benzene-1,4-diamine
CID 142650231
2-amino-3-(1,3-benzothiazol-2-yl)-1H-quinolin-4-one
CID 11748385
3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine
CID 2735376
4-[2-(1,3-benzothiazol-2-yl)phenyl]-1H-pyrazol-5-amine
CID 117472108
5-amino-3-(4-aminoanilino)-1H-pyrazole-4-carbonitrile
CID 11401621

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine?
The IUPAC name of 3-N-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine (CID 66768481) is 3-N-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 3-N-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine?
The canonical SMILES for 3-N-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine is Nc1ccc(Nc2n[nH]c(N)c2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 3-N-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine?
The InChIKey is PLSYJNIKYWCABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6S/c17-9-5-7-10(8-6-9)19-15-13(14(18)21-22-15)16-20-11-3-1-2-4-12(11)23-16/h1-8H,17H2,(H4,18,19,21,22).
What are the key properties of 3-N-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine?
3-N-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine has a molecular weight of 322.40 g/mol, XLogP of 3.59, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 66768481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).