N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-4-ium-6-carboxamide

C16H23N4O3+ — CID 171664821

IUPACN-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-4-ium-6-carboxamide
SMILESCc1cc2n([nH]1)c(=O)c(C(=O)NC1CC1)c(O)[n+]2CC(C)(C)C
InChIInChI=1S/C16H22N4O3/c1-9-7-11-19(8-16(2,3)4)14(22)12(15(23)20(11)18-9)13(21)17-10-5-6-10/h7,10H,5-6,8H2,1-4H3,(H2,17,21,22,23)/p+1
InChIKeyFPIVYPXGUFHRDZ-UHFFFAOYSA-O
MW319.39 g/mol
LogP0.87
Rot. Bonds3

About N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-4-ium-6-carboxamide

N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-4-ium-6-carboxamide (PubChem CID 171664821) has the molecular formula C16H23N4O3+ and a molecular weight of 319.39 g/mol. Its IUPAC name is N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-4-ium-6-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-4-ium-6-carboxamide
PubChem CID171664821
Molecular FormulaC16H23N4O3+
Molecular Weight319.39 g/mol
Exact Mass319.18
IUPAC NameN-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-4-ium-6-carboxamide
SMILESCc1cc2n([nH]1)c(=O)c(C(=O)NC1CC1)c(O)[n+]2CC(C)(C)C
InChIInChI=1S/C16H22N4O3/c1-9-7-11-19(8-16(2,3)4)14(22)12(15(23)20(11)18-9)13(21)17-10-5-6-10/h7,10H,5-6,8H2,1-4H3,(H2,17,21,22,23)/p+1
InChIKeyFPIVYPXGUFHRDZ-UHFFFAOYSA-O
XLogP0.87
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-4-ium-6-carboxamide?
The IUPAC name of N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-4-ium-6-carboxamide (CID 171664821) is N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-4-ium-6-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-4-ium-6-carboxamide?
The canonical SMILES for N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-4-ium-6-carboxamide is Cc1cc2n([nH]1)c(=O)c(C(=O)NC1CC1)c(O)[n+]2CC(C)(C)C.
What is the InChIKey of N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-4-ium-6-carboxamide?
The InChIKey is FPIVYPXGUFHRDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N4O3/c1-9-7-11-19(8-16(2,3)4)14(22)12(15(23)20(11)18-9)13(21)17-10-5-6-10/h7,10H,5-6,8H2,1-4H3,(H2,17,21,22,23)/p+1.
What are the key properties of N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-4-ium-6-carboxamide?
N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-4-ium-6-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-4-ium-6-carboxamide is sourced from PubChem (CID 171664821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).