[(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-3-ylmethanone

C17H21N3O2S — CID 97468059

IUPAC[(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-3-ylmethanone
SMILESCOC[C@@H]1CN(C(=O)c2ccsc2)Cc2c1cnn2CC1CC1
InChIInChI=1S/C17H21N3O2S/c1-22-10-14-8-19(17(21)13-4-5-23-11-13)9-16-15(14)6-18-20(16)7-12-2-3-12/h4-6,11-12,14H,2-3,7-10H2,1H3/t14-/m0/s1
InChIKeyVNKBMWDMEWXLDO-AWEZNQCLSA-N
MW331.44 g/mol
LogP2.74
Rot. Bonds5

About [(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-3-ylmethanone

[(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-3-ylmethanone (PubChem CID 97468059) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is [(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-3-ylmethanone
PubChem CID97468059
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name[(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-3-ylmethanone
SMILESCOC[C@@H]1CN(C(=O)c2ccsc2)Cc2c1cnn2CC1CC1
InChIInChI=1S/C17H21N3O2S/c1-22-10-14-8-19(17(21)13-4-5-23-11-13)9-16-15(14)6-18-20(16)7-12-2-3-12/h4-6,11-12,14H,2-3,7-10H2,1H3/t14-/m0/s1
InChIKeyVNKBMWDMEWXLDO-AWEZNQCLSA-N
XLogP2.74
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(7R)-1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-thiophen-3-ylmethanone
CID 97468491
[1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-2-ylmethanone
CID 131660956
1-(cyclopropylmethyl)-4-(methoxymethyl)-6-(thiophen-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine
CID 131653386
1-[(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-methylsulfonylethanone
CID 97368078
1-(cyclopropylmethyl)-4-(methoxymethyl)-6-(thiophen-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 171694396
1-[(4R)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-pyridin-2-ylethanone
CID 97468062
[1-(cyclopropylmethyl)-3-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-thiophen-3-ylmethanone
CID 71837250
[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-thiophen-3-ylmethanone
CID 131649972
[2-(cyclopropylmethyl)-7-(ethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-thiophen-3-ylmethanone
CID 131654858
[(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone
CID 97463321
1-(cyclopropylmethyl)-4-(methoxymethyl)-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine
CID 131653338
(2,5-dimethylfuran-3-yl)-[4-(methoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone
CID 131645666

Frequently Asked Questions

What is the IUPAC name of [(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-3-ylmethanone (CID 97468059) is [(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-3-ylmethanone is COC[C@@H]1CN(C(=O)c2ccsc2)Cc2c1cnn2CC1CC1.
What is the InChIKey of [(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-3-ylmethanone?
The InChIKey is VNKBMWDMEWXLDO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-22-10-14-8-19(17(21)13-4-5-23-11-13)9-16-15(14)6-18-20(16)7-12-2-3-12/h4-6,11-12,14H,2-3,7-10H2,1H3/t14-/m0/s1.
What are the key properties of [(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-3-ylmethanone?
[(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-3-ylmethanone has a molecular weight of 331.44 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97468059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).