N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C17H19N5O3S — CID 118768417

IUPACN-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCCSc1nc2ccc(NC(=O)N3Cc4cnn(CCO)c4C3)cc2o1
InChIInChI=1S/C17H19N5O3S/c1-2-26-17-20-13-4-3-12(7-15(13)25-17)19-16(24)21-9-11-8-18-22(5-6-23)14(11)10-21/h3-4,7-8,23H,2,5-6,9-10H2,1H3,(H,19,24)
InChIKeyPKRDIPLBJQWGOF-UHFFFAOYSA-N
MW373.44 g/mol
LogP2.68
Rot. Bonds5

About N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 118768417) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID118768417
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC NameN-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
SMILESCCSc1nc2ccc(NC(=O)N3Cc4cnn(CCO)c4C3)cc2o1
InChIInChI=1S/C17H19N5O3S/c1-2-26-17-20-13-4-3-12(7-15(13)25-17)19-16(24)21-9-11-8-18-22(5-6-23)14(11)10-21/h3-4,7-8,23H,2,5-6,9-10H2,1H3,(H,19,24)
InChIKeyPKRDIPLBJQWGOF-UHFFFAOYSA-N
XLogP2.68
TPSA96.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The IUPAC name of N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 118768417) is N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The canonical SMILES for N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is CCSc1nc2ccc(NC(=O)N3Cc4cnn(CCO)c4C3)cc2o1.
What is the InChIKey of N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
The InChIKey is PKRDIPLBJQWGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-2-26-17-20-13-4-3-12(7-15(13)25-17)19-16(24)21-9-11-8-18-22(5-6-23)14(11)10-21/h3-4,7-8,23H,2,5-6,9-10H2,1H3,(H,19,24).
What are the key properties of N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?
N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 373.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 118768417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).