5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride

C16H22ClN5O4S — CID 137251852

IUPAC5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
SMILESCl.O=C(N=S1(=O)CCOCC1)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12
InChIInChI=1S/C16H21N5O4S.ClH/c22-14-9-13(11-1-3-17-4-2-11)21-15(19-14)12(10-18-21)16(23)20-26(24)7-5-25-6-8-26;/h9-11,17H,1-8H2,(H,19,22);1H
InChIKeyDIJHLAHNMUDVBV-UHFFFAOYSA-N
MW415.90 g/mol
LogP0.55
Rot. Bonds2

About 5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride

5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride (PubChem CID 137251852) has the molecular formula C16H22ClN5O4S and a molecular weight of 415.90 g/mol. Its IUPAC name is 5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
PubChem CID137251852
Molecular FormulaC16H22ClN5O4S
Molecular Weight415.90 g/mol
Exact Mass415.11
IUPAC Name5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
SMILESCl.O=C(N=S1(=O)CCOCC1)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12
InChIInChI=1S/C16H21N5O4S.ClH/c22-14-9-13(11-1-3-17-4-2-11)21-15(19-14)12(10-18-21)16(23)20-26(24)7-5-25-6-8-26;/h9-11,17H,1-8H2,(H,19,22);1H
InChIKeyDIJHLAHNMUDVBV-UHFFFAOYSA-N
XLogP0.55
TPSA117.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride?
The IUPAC name of 5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride (CID 137251852) is 5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride.
What is the SMILES notation for 5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride?
The canonical SMILES for 5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride is Cl.O=C(N=S1(=O)CCOCC1)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12.
What is the InChIKey of 5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride?
The InChIKey is DIJHLAHNMUDVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S.ClH/c22-14-9-13(11-1-3-17-4-2-11)21-15(19-14)12(10-18-21)16(23)20-26(24)7-5-25-6-8-26;/h9-11,17H,1-8H2,(H,19,22);1H.
What are the key properties of 5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride?
5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride has a molecular weight of 415.90 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 137251852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).