5-amino-1-(1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile

C14H14N6S — CID 102796706

IUPAC5-amino-1-(1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile
SMILESCC(C)Nc1nn(-c2nc3ccccc3s2)c(N)c1C#N
InChIInChI=1S/C14H14N6S/c1-8(2)17-13-9(7-15)12(16)20(19-13)14-18-10-5-3-4-6-11(10)21-14/h3-6,8H,16H2,1-2H3,(H,17,19)
InChIKeyDOSCARFOJYEPPB-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.76
Rot. Bonds3

About 5-amino-1-(1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile

5-amino-1-(1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile (PubChem CID 102796706) has the molecular formula C14H14N6S and a molecular weight of 298.38 g/mol. Its IUPAC name is 5-amino-1-(1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile
PubChem CID102796706
Molecular FormulaC14H14N6S
Molecular Weight298.38 g/mol
Exact Mass298.10
IUPAC Name5-amino-1-(1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile
SMILESCC(C)Nc1nn(-c2nc3ccccc3s2)c(N)c1C#N
InChIInChI=1S/C14H14N6S/c1-8(2)17-13-9(7-15)12(16)20(19-13)14-18-10-5-3-4-6-11(10)21-14/h3-6,8H,16H2,1-2H3,(H,17,19)
InChIKeyDOSCARFOJYEPPB-UHFFFAOYSA-N
XLogP2.76
TPSA92.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-1-(1,3-benzothiazol-2-yl)-3-[ethyl(methyl)amino]pyrazole-4-carbonitrile
CID 102796709
5-amino-1-(2-bromophenyl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile
CID 102795888
5-amino-3-(propan-2-ylamino)-1-(3,4,5-trifluorophenyl)pyrazole-4-carbonitrile
CID 102796740
5-amino-1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-methoxyanilino)pyrazole-4-carbonitrile
CID 25123465
1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine
CID 58976966
2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazol-3-amine
CID 65353442
2-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-amine
CID 45496469
5-amino-3-ethyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile
CID 850535
2,6-bis(4-aminoanilino)-5-[[1-(1,3-benzothiazol-2-yl)-3-butyl-4-cyanopyrazol-5-yl]diazenyl]-4-methylpyridine-3-carbonitrile
CID 147265125
14-amino-13-(1,3-benzothiazol-2-yl)-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one
CID 11058239
2-[4-(1-chloroethyl)-5-methylpyrazol-1-yl]-1,3-benzothiazole
CID 66489521
1-[1-(1,3-benzothiazol-2-yl)-3,5-dimethylpyrazol-4-yl]ethanol
CID 66489566

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile (CID 102796706) is 5-amino-1-(1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile is CC(C)Nc1nn(-c2nc3ccccc3s2)c(N)c1C#N.
What is the InChIKey of 5-amino-1-(1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile?
The InChIKey is DOSCARFOJYEPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6S/c1-8(2)17-13-9(7-15)12(16)20(19-13)14-18-10-5-3-4-6-11(10)21-14/h3-6,8H,16H2,1-2H3,(H,17,19).
What are the key properties of 5-amino-1-(1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile?
5-amino-1-(1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile has a molecular weight of 298.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 102796706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).