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

C14H16ClN3O2S — CID 166295399

IUPAC6-[(5-chloro-4-methylthiophen-2-yl)methyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid
SMILESCc1cc(CN2CCc3c(C(=O)O)nn(C)c3C2)sc1Cl
InChIInChI=1S/C14H16ClN3O2S/c1-8-5-9(21-13(8)15)6-18-4-3-10-11(7-18)17(2)16-12(10)14(19)20/h5H,3-4,6-7H2,1-2H3,(H,19,20)
InChIKeyCMSDXKGRCNRRKF-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.70
Rot. Bonds3

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

6-[(5-chloro-4-methylthiophen-2-yl)methyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid (PubChem CID 166295399) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 6-[(5-chloro-4-methylthiophen-2-yl)methyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(5-chloro-4-methylthiophen-2-yl)methyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid
PubChem CID166295399
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name6-[(5-chloro-4-methylthiophen-2-yl)methyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid
SMILESCc1cc(CN2CCc3c(C(=O)O)nn(C)c3C2)sc1Cl
InChIInChI=1S/C14H16ClN3O2S/c1-8-5-9(21-13(8)15)6-18-4-3-10-11(7-18)17(2)16-12(10)14(19)20/h5H,3-4,6-7H2,1-2H3,(H,19,20)
InChIKeyCMSDXKGRCNRRKF-UHFFFAOYSA-N
XLogP2.70
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(5-chloro-4-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 166285351
1-methyl-5-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 131905950
3-(cyclopropylmethoxymethyl)-1-methyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 118744333
1-methyl-6-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 83917892
1-methyl-6-[(5-methylthiophen-2-yl)methyl]-3-(propan-2-yloxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 118743685
N-[[1-methyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]methyl]methanesulfonamide
CID 97405040
6-[(4-fluorophenyl)methyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155841701
1-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid;hydrochloride
CID 75465240
ethyl 5-[(4-hydroxyphenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26140595
[6-(cyclohexylmethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl]-morpholin-4-ylmethanone
CID 155901237
1-(3-chloro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16771372
5-carbamoyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 84689012

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-4-methylthiophen-2-yl)methyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(5-chloro-4-methylthiophen-2-yl)methyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid (CID 166295399) is 6-[(5-chloro-4-methylthiophen-2-yl)methyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(5-chloro-4-methylthiophen-2-yl)methyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(5-chloro-4-methylthiophen-2-yl)methyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid is Cc1cc(CN2CCc3c(C(=O)O)nn(C)c3C2)sc1Cl.
What is the InChIKey of 6-[(5-chloro-4-methylthiophen-2-yl)methyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid?
The InChIKey is CMSDXKGRCNRRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-8-5-9(21-13(8)15)6-18-4-3-10-11(7-18)17(2)16-12(10)14(19)20/h5H,3-4,6-7H2,1-2H3,(H,19,20).
What are the key properties of 6-[(5-chloro-4-methylthiophen-2-yl)methyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid?
6-[(5-chloro-4-methylthiophen-2-yl)methyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid has a molecular weight of 325.82 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-4-methylthiophen-2-yl)methyl]-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 166295399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).