[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

C16H17N5O2S — CID 71837222

IUPAC[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESCn1nc(CO)c2c1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2
InChIInChI=1S/C16H17N5O2S/c1-20-14-4-5-21(8-10(14)13(9-22)19-20)16(23)12-7-11(17-18-12)15-3-2-6-24-15/h2-3,6-7,22H,4-5,8-9H2,1H3,(H,17,18)
InChIKeyFUBDYTJWSSIYMK-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.56
Rot. Bonds3

About [3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone

[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 71837222) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is [3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID71837222
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
SMILESCn1nc(CO)c2c1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2
InChIInChI=1S/C16H17N5O2S/c1-20-14-4-5-21(8-10(14)13(9-22)19-20)16(23)12-7-11(17-18-12)15-3-2-6-24-15/h2-3,6-7,22H,4-5,8-9H2,1H3,(H,17,18)
InChIKeyFUBDYTJWSSIYMK-UHFFFAOYSA-N
XLogP1.56
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone (CID 71837222) is [3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is Cn1nc(CO)c2c1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2.
What is the InChIKey of [3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is FUBDYTJWSSIYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-20-14-4-5-21(8-10(14)13(9-22)19-20)16(23)12-7-11(17-18-12)15-3-2-6-24-15/h2-3,6-7,22H,4-5,8-9H2,1H3,(H,17,18).
What are the key properties of [3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone?
[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 343.41 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 71837222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).