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

C26H24N8S2 — CID 162259948

IUPAC4-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-amine
SMILESNc1n[nH]c(C2CC2)c1-c1nc2ccccc2s1.Nc1n[nH]c(C2CC2)c1-c1nc2ccccc2s1
InChIInChI=1S/2C13H12N4S/c2*14-12-10(11(16-17-12)7-5-6-7)13-15-8-3-1-2-4-9(8)18-13/h2*1-4,7H,5-6H2,(H3,14,16,17)
InChIKeyZZCJTSTXTYDZRO-UHFFFAOYSA-N
MW512.67 g/mol
LogP6.29
Rot. Bonds4

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

4-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-amine (PubChem CID 162259948) has the molecular formula C26H24N8S2 and a molecular weight of 512.67 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-amine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-amine
PubChem CID162259948
Molecular FormulaC26H24N8S2
Molecular Weight512.67 g/mol
Exact Mass512.16
IUPAC Name4-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-amine
SMILESNc1n[nH]c(C2CC2)c1-c1nc2ccccc2s1.Nc1n[nH]c(C2CC2)c1-c1nc2ccccc2s1
InChIInChI=1S/2C13H12N4S/c2*14-12-10(11(16-17-12)7-5-6-7)13-15-8-3-1-2-4-9(8)18-13/h2*1-4,7H,5-6H2,(H3,14,16,17)
InChIKeyZZCJTSTXTYDZRO-UHFFFAOYSA-N
XLogP6.29
TPSA135.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5-cyclopropyl-4-pyridin-2-yl-1H-pyrazol-3-amine
CID 80521158
5-(1,3-benzothiazol-2-yl)-4-N-phenylpyrimidine-2,4,6-triamine
CID 11404857
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-(3-bromophenyl)-5-cyclopropyl-1H-pyrazol-3-amine
CID 43560980
3-N-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine
CID 66768481
4-(2-bromophenyl)-5-cycloheptyl-1H-pyrazol-3-amine
CID 62830687
5-[5-(azetidin-3-yl)-1H-pyrazol-4-yl]-3-(1,3-benzothiazol-2-yl)pyridin-2-amine
CID 68784386
5-cyclopropyl-4-(4-ethylphenyl)-1H-pyrazol-3-amine
CID 82081179
5-[2-(1,3-benzothiazol-2-yl)phenyl]-1H-pyrazol-3-amine
CID 117472107
5-(1,3-benzothiazol-2-yl)-4-N-(4-methylphenyl)pyrimidine-2,4,6-triamine
CID 3654738
4-[2-(1,3-benzothiazol-2-yl)phenyl]-1H-pyrazol-5-amine
CID 117472108

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-amine?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-amine (CID 162259948) is 4-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-amine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-amine?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-amine is Nc1n[nH]c(C2CC2)c1-c1nc2ccccc2s1.Nc1n[nH]c(C2CC2)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-amine?
The InChIKey is ZZCJTSTXTYDZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12N4S/c2*14-12-10(11(16-17-12)7-5-6-7)13-15-8-3-1-2-4-9(8)18-13/h2*1-4,7H,5-6H2,(H3,14,16,17).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-amine?
4-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-amine has a molecular weight of 512.67 g/mol, XLogP of 6.29, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-5-cyclopropyl-1H-pyrazol-3-amine is sourced from PubChem (CID 162259948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).