N-[(2S)-1-hydroxypropan-2-yl]-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-4-ium-3-carboxamide

C16H17N4O3+ — CID 137319667

IUPACN-[(2S)-1-hydroxypropan-2-yl]-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-4-ium-3-carboxamide
SMILESC[C@@H](CO)NC(=O)c1c[nH]n2c(=O)cc(-c3ccccc3)[nH+]c12
InChIInChI=1S/C16H16N4O3/c1-10(9-21)18-16(23)12-8-17-20-14(22)7-13(19-15(12)20)11-5-3-2-4-6-11/h2-8,10,17,21H,9H2,1H3,(H,18,23)/p+1/t10-/m0/s1
InChIKeyTWSWWEGWIFGTBC-JTQLQIEISA-O
MW313.34 g/mol
LogP0.22
Rot. Bonds4

About N-[(2S)-1-hydroxypropan-2-yl]-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-4-ium-3-carboxamide

N-[(2S)-1-hydroxypropan-2-yl]-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-4-ium-3-carboxamide (PubChem CID 137319667) has the molecular formula C16H17N4O3+ and a molecular weight of 313.34 g/mol. Its IUPAC name is N-[(2S)-1-hydroxypropan-2-yl]-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-4-ium-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxypropan-2-yl]-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-4-ium-3-carboxamide
PubChem CID137319667
Molecular FormulaC16H17N4O3+
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC NameN-[(2S)-1-hydroxypropan-2-yl]-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-4-ium-3-carboxamide
SMILESC[C@@H](CO)NC(=O)c1c[nH]n2c(=O)cc(-c3ccccc3)[nH+]c12
InChIInChI=1S/C16H16N4O3/c1-10(9-21)18-16(23)12-8-17-20-14(22)7-13(19-15(12)20)11-5-3-2-4-6-11/h2-8,10,17,21H,9H2,1H3,(H,18,23)/p+1/t10-/m0/s1
InChIKeyTWSWWEGWIFGTBC-JTQLQIEISA-O
XLogP0.22
TPSA100.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-4-ium-3-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-4-ium-3-carboxamide (CID 137319667) is N-[(2S)-1-hydroxypropan-2-yl]-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-4-ium-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxypropan-2-yl]-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-4-ium-3-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxypropan-2-yl]-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-4-ium-3-carboxamide is C[C@@H](CO)NC(=O)c1c[nH]n2c(=O)cc(-c3ccccc3)[nH+]c12.
What is the InChIKey of N-[(2S)-1-hydroxypropan-2-yl]-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-4-ium-3-carboxamide?
The InChIKey is TWSWWEGWIFGTBC-JTQLQIEISA-O. The full InChI is InChI=1S/C16H16N4O3/c1-10(9-21)18-16(23)12-8-17-20-14(22)7-13(19-15(12)20)11-5-3-2-4-6-11/h2-8,10,17,21H,9H2,1H3,(H,18,23)/p+1/t10-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxypropan-2-yl]-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-4-ium-3-carboxamide?
N-[(2S)-1-hydroxypropan-2-yl]-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-4-ium-3-carboxamide has a molecular weight of 313.34 g/mol, XLogP of 0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxypropan-2-yl]-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-4-ium-3-carboxamide is sourced from PubChem (CID 137319667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).