1-[7-oxo-1-(piperidin-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C15H17N7O3 — CID 137150378

IUPAC1-[7-oxo-1-(piperidin-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cnn(CC4CCNCC4)c3c(=O)[nH]2)c1
InChIInChI=1S/C15H17N7O3/c23-13-12-11(6-18-21(12)7-9-1-3-16-4-2-9)19-15(20-13)22-8-10(5-17-22)14(24)25/h5-6,8-9,16H,1-4,7H2,(H,24,25)(H,19,20,23)
InChIKeyZKUXJVDKMQQOPS-UHFFFAOYSA-N
MW343.35 g/mol
LogP0.00
Rot. Bonds4

About 1-[7-oxo-1-(piperidin-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-[7-oxo-1-(piperidin-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137150378) has the molecular formula C15H17N7O3 and a molecular weight of 343.35 g/mol. Its IUPAC name is 1-[7-oxo-1-(piperidin-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[7-oxo-1-(piperidin-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID137150378
Molecular FormulaC15H17N7O3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name1-[7-oxo-1-(piperidin-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3cnn(CC4CCNCC4)c3c(=O)[nH]2)c1
InChIInChI=1S/C15H17N7O3/c23-13-12-11(6-18-21(12)7-9-1-3-16-4-2-9)19-15(20-13)22-8-10(5-17-22)14(24)25/h5-6,8-9,16H,1-4,7H2,(H,24,25)(H,19,20,23)
InChIKeyZKUXJVDKMQQOPS-UHFFFAOYSA-N
XLogP0.00
TPSA130.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[7-oxo-1-(piperidin-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[7-oxo-1-(piperidin-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137150378) is 1-[7-oxo-1-(piperidin-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[7-oxo-1-(piperidin-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[7-oxo-1-(piperidin-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3cnn(CC4CCNCC4)c3c(=O)[nH]2)c1.
What is the InChIKey of 1-[7-oxo-1-(piperidin-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is ZKUXJVDKMQQOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O3/c23-13-12-11(6-18-21(12)7-9-1-3-16-4-2-9)19-15(20-13)22-8-10(5-17-22)14(24)25/h5-6,8-9,16H,1-4,7H2,(H,24,25)(H,19,20,23).
What are the key properties of 1-[7-oxo-1-(piperidin-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-[7-oxo-1-(piperidin-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 343.35 g/mol, XLogP of 0.00, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-oxo-1-(piperidin-4-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137150378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).