4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid

C17H15N5O3S — CID 137025976

IUPAC4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESN#Cc1csc(-c2cnn3c(C4CCN(C(=O)O)CC4)cc(=O)[nH]c23)c1
InChIInChI=1S/C17H15N5O3S/c18-7-10-5-14(26-9-10)12-8-19-22-13(6-15(23)20-16(12)22)11-1-3-21(4-2-11)17(24)25/h5-6,8-9,11H,1-4H2,(H,20,23)(H,24,25)
InChIKeyMMIHYYAQHIAVGI-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.48
Rot. Bonds2

About 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid

4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid (PubChem CID 137025976) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
PubChem CID137025976
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESN#Cc1csc(-c2cnn3c(C4CCN(C(=O)O)CC4)cc(=O)[nH]c23)c1
InChIInChI=1S/C17H15N5O3S/c18-7-10-5-14(26-9-10)12-8-19-22-13(6-15(23)20-16(12)22)11-1-3-21(4-2-11)17(24)25/h5-6,8-9,11H,1-4H2,(H,20,23)(H,24,25)
InChIKeyMMIHYYAQHIAVGI-UHFFFAOYSA-N
XLogP2.48
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

US10118930, Example 59
CID 137018249
US10118930, Example 66
CID 137018486
US10118930, Example 68
CID 137018655
5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 137026147
3-Thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 136378628
7-hydroxy-3-(4-phenylthiophen-2-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 136435559
tert-butyl 4-[3-(4-methylthiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018407
tert-butyl 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 137018412
tert-butyl 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018417
4-(5-oxo-2-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylic acid
CID 137025887
4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylic acid
CID 137025915
7-piperidin-4-yl-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137251733

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid (CID 137025976) is 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid is N#Cc1csc(-c2cnn3c(C4CCN(C(=O)O)CC4)cc(=O)[nH]c23)c1.
What is the InChIKey of 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The InChIKey is MMIHYYAQHIAVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c18-7-10-5-14(26-9-10)12-8-19-22-13(6-15(23)20-16(12)22)11-1-3-21(4-2-11)17(24)25/h5-6,8-9,11H,1-4H2,(H,20,23)(H,24,25).
What are the key properties of 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 369.41 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyanothiophen-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137025976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).