N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

C18H26N6O3 — CID 72844326

IUPACN-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2cnc3cc(C)[nH]n3c2=O)CN1C
InChIInChI=1S/C18H26N6O3/c1-5-23(6-2)18(27)14-8-12(10-22(14)4)20-16(25)13-9-19-15-7-11(3)21-24(15)17(13)26/h7,9,12,14,21H,5-6,8,10H2,1-4H3,(H,20,25)/t12-,14+/m1/s1
InChIKeyDANLFVLQVGXMBI-OCCSQVGLSA-N
MW374.45 g/mol
LogP0.00
Rot. Bonds5

About N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 72844326) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID72844326
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC NameN-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2cnc3cc(C)[nH]n3c2=O)CN1C
InChIInChI=1S/C18H26N6O3/c1-5-23(6-2)18(27)14-8-12(10-22(14)4)20-16(25)13-9-19-15-7-11(3)21-24(15)17(13)26/h7,9,12,14,21H,5-6,8,10H2,1-4H3,(H,20,25)/t12-,14+/m1/s1
InChIKeyDANLFVLQVGXMBI-OCCSQVGLSA-N
XLogP0.00
TPSA102.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 72844326) is N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2cnc3cc(C)[nH]n3c2=O)CN1C.
What is the InChIKey of N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is DANLFVLQVGXMBI-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-5-23(6-2)18(27)14-8-12(10-22(14)4)20-16(25)13-9-19-15-7-11(3)21-24(15)17(13)26/h7,9,12,14,21H,5-6,8,10H2,1-4H3,(H,20,25)/t12-,14+/m1/s1.
What are the key properties of N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 374.45 g/mol, XLogP of 0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 72844326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).