4-(cyanomethyl)-4-[3-(cyclobutylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid

C18H22N6O3 — CID 137297712

IUPAC4-(cyanomethyl)-4-[3-(cyclobutylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
SMILESN#CCC1(n2nc(NC3CCC3)c3c(=O)[nH]ccc32)CCN(C(=O)O)CC1
InChIInChI=1S/C18H22N6O3/c19-8-5-18(6-10-23(11-7-18)17(26)27)24-13-4-9-20-16(25)14(13)15(22-24)21-12-2-1-3-12/h4,9,12H,1-3,5-7,10-11H2,(H,20,25)(H,21,22)(H,26,27)
InChIKeyLQWSZOCRYYHPPL-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.07
Rot. Bonds4

About 4-(cyanomethyl)-4-[3-(cyclobutylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid

4-(cyanomethyl)-4-[3-(cyclobutylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid (PubChem CID 137297712) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-(cyanomethyl)-4-[3-(cyclobutylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(cyanomethyl)-4-[3-(cyclobutylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
PubChem CID137297712
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name4-(cyanomethyl)-4-[3-(cyclobutylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
SMILESN#CCC1(n2nc(NC3CCC3)c3c(=O)[nH]ccc32)CCN(C(=O)O)CC1
InChIInChI=1S/C18H22N6O3/c19-8-5-18(6-10-23(11-7-18)17(26)27)24-13-4-9-20-16(25)14(13)15(22-24)21-12-2-1-3-12/h4,9,12H,1-3,5-7,10-11H2,(H,20,25)(H,21,22)(H,26,27)
InChIKeyLQWSZOCRYYHPPL-UHFFFAOYSA-N
XLogP2.07
TPSA127.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-4-[3-(cyclobutylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-(cyanomethyl)-4-[3-(cyclobutylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid (CID 137297712) is 4-(cyanomethyl)-4-[3-(cyclobutylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(cyanomethyl)-4-[3-(cyclobutylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-(cyanomethyl)-4-[3-(cyclobutylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid is N#CCC1(n2nc(NC3CCC3)c3c(=O)[nH]ccc32)CCN(C(=O)O)CC1.
What is the InChIKey of 4-(cyanomethyl)-4-[3-(cyclobutylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is LQWSZOCRYYHPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c19-8-5-18(6-10-23(11-7-18)17(26)27)24-13-4-9-20-16(25)14(13)15(22-24)21-12-2-1-3-12/h4,9,12H,1-3,5-7,10-11H2,(H,20,25)(H,21,22)(H,26,27).
What are the key properties of 4-(cyanomethyl)-4-[3-(cyclobutylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?
4-(cyanomethyl)-4-[3-(cyclobutylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-4-[3-(cyclobutylamino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137297712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).