1-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile

C13H13N5OS — CID 126900489

IUPAC1-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile
SMILESCc1nc(C)c(C(=O)N2CC(n3cc(C#N)cn3)C2)s1
InChIInChI=1S/C13H13N5OS/c1-8-12(20-9(2)16-8)13(19)17-6-11(7-17)18-5-10(3-14)4-15-18/h4-5,11H,6-7H2,1-2H3
InChIKeyAESKQCLCPDRRSK-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.53
Rot. Bonds2

About 1-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile

1-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile (PubChem CID 126900489) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 1-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile
PubChem CID126900489
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name1-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile
SMILESCc1nc(C)c(C(=O)N2CC(n3cc(C#N)cn3)C2)s1
InChIInChI=1S/C13H13N5OS/c1-8-12(20-9(2)16-8)13(19)17-6-11(7-17)18-5-10(3-14)4-15-18/h4-5,11H,6-7H2,1-2H3
InChIKeyAESKQCLCPDRRSK-UHFFFAOYSA-N
XLogP1.53
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile (CID 126900489) is 1-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile is Cc1nc(C)c(C(=O)N2CC(n3cc(C#N)cn3)C2)s1.
What is the InChIKey of 1-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile?
The InChIKey is AESKQCLCPDRRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-8-12(20-9(2)16-8)13(19)17-6-11(7-17)18-5-10(3-14)4-15-18/h4-5,11H,6-7H2,1-2H3.
What are the key properties of 1-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile?
1-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile has a molecular weight of 287.35 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 126900489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).