5-(1,3-benzothiazol-2-yl)-3-N,3-N-dimethyl-1-phenylpyrazole-3,4-diamine

C18H17N5S — CID 100964779

IUPAC5-(1,3-benzothiazol-2-yl)-3-N,3-N-dimethyl-1-phenylpyrazole-3,4-diamine
SMILESCN(C)c1nn(-c2ccccc2)c(-c2nc3ccccc3s2)c1N
InChIInChI=1S/C18H17N5S/c1-22(2)17-15(19)16(23(21-17)12-8-4-3-5-9-12)18-20-13-10-6-7-11-14(13)24-18/h3-11H,19H2,1-2H3
InChIKeyFNHPKGYATSSOIE-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.80
Rot. Bonds3

About 5-(1,3-benzothiazol-2-yl)-3-N,3-N-dimethyl-1-phenylpyrazole-3,4-diamine

5-(1,3-benzothiazol-2-yl)-3-N,3-N-dimethyl-1-phenylpyrazole-3,4-diamine (PubChem CID 100964779) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-3-N,3-N-dimethyl-1-phenylpyrazole-3,4-diamine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-3-N,3-N-dimethyl-1-phenylpyrazole-3,4-diamine
PubChem CID100964779
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC Name5-(1,3-benzothiazol-2-yl)-3-N,3-N-dimethyl-1-phenylpyrazole-3,4-diamine
SMILESCN(C)c1nn(-c2ccccc2)c(-c2nc3ccccc3s2)c1N
InChIInChI=1S/C18H17N5S/c1-22(2)17-15(19)16(23(21-17)12-8-4-3-5-9-12)18-20-13-10-6-7-11-14(13)24-18/h3-11H,19H2,1-2H3
InChIKeyFNHPKGYATSSOIE-UHFFFAOYSA-N
XLogP3.80
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-3-N,3-N-dimethyl-1-phenylpyrazole-3,4-diamine?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-3-N,3-N-dimethyl-1-phenylpyrazole-3,4-diamine (CID 100964779) is 5-(1,3-benzothiazol-2-yl)-3-N,3-N-dimethyl-1-phenylpyrazole-3,4-diamine.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-3-N,3-N-dimethyl-1-phenylpyrazole-3,4-diamine?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-3-N,3-N-dimethyl-1-phenylpyrazole-3,4-diamine is CN(C)c1nn(-c2ccccc2)c(-c2nc3ccccc3s2)c1N.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-3-N,3-N-dimethyl-1-phenylpyrazole-3,4-diamine?
The InChIKey is FNHPKGYATSSOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S/c1-22(2)17-15(19)16(23(21-17)12-8-4-3-5-9-12)18-20-13-10-6-7-11-14(13)24-18/h3-11H,19H2,1-2H3.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-3-N,3-N-dimethyl-1-phenylpyrazole-3,4-diamine?
5-(1,3-benzothiazol-2-yl)-3-N,3-N-dimethyl-1-phenylpyrazole-3,4-diamine has a molecular weight of 335.44 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-3-N,3-N-dimethyl-1-phenylpyrazole-3,4-diamine is sourced from PubChem (CID 100964779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).