5-[(5-chloro-4-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid

C13H14ClN3O2S — CID 166285351

IUPAC5-[(5-chloro-4-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
SMILESCc1cc(CN2CCn3ncc(C(=O)O)c3C2)sc1Cl
InChIInChI=1S/C13H14ClN3O2S/c1-8-4-9(20-12(8)14)6-16-2-3-17-11(7-16)10(5-15-17)13(18)19/h4-5H,2-3,6-7H2,1H3,(H,18,19)
InChIKeyKRCLEABRTOMHRR-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.62
Rot. Bonds3

About 5-[(5-chloro-4-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid

5-[(5-chloro-4-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid (PubChem CID 166285351) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 5-[(5-chloro-4-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(5-chloro-4-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
PubChem CID166285351
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name5-[(5-chloro-4-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
SMILESCc1cc(CN2CCn3ncc(C(=O)O)c3C2)sc1Cl
InChIInChI=1S/C13H14ClN3O2S/c1-8-4-9(20-12(8)14)6-16-2-3-17-11(7-16)10(5-15-17)13(18)19/h4-5H,2-3,6-7H2,1H3,(H,18,19)
InChIKeyKRCLEABRTOMHRR-UHFFFAOYSA-N
XLogP2.62
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-4-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The IUPAC name of 5-[(5-chloro-4-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid (CID 166285351) is 5-[(5-chloro-4-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid.
What is the SMILES notation for 5-[(5-chloro-4-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The canonical SMILES for 5-[(5-chloro-4-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid is Cc1cc(CN2CCn3ncc(C(=O)O)c3C2)sc1Cl.
What is the InChIKey of 5-[(5-chloro-4-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?
The InChIKey is KRCLEABRTOMHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-8-4-9(20-12(8)14)6-16-2-3-17-11(7-16)10(5-15-17)13(18)19/h4-5H,2-3,6-7H2,1H3,(H,18,19).
What are the key properties of 5-[(5-chloro-4-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid?
5-[(5-chloro-4-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid has a molecular weight of 311.79 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-4-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid is sourced from PubChem (CID 166285351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).