N-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H21ClN6O3 — CID 110089373

IUPACN-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCNC(=O)N1CCC(c2cc(=O)n3[nH]cc(C(=O)Nc4ccc(Cl)cc4)c3n2)C1
InChIInChI=1S/C20H21ClN6O3/c1-2-22-20(30)26-8-7-12(11-26)16-9-17(28)27-18(25-16)15(10-23-27)19(29)24-14-5-3-13(21)4-6-14/h3-6,9-10,12,23H,2,7-8,11H2,1H3,(H,22,30)(H,24,29)
InChIKeyADGDFHRYOJUEMY-UHFFFAOYSA-N
MW428.88 g/mol
LogP2.45
Rot. Bonds4

About N-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 110089373) has the molecular formula C20H21ClN6O3 and a molecular weight of 428.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID110089373
Molecular FormulaC20H21ClN6O3
Molecular Weight428.88 g/mol
Exact Mass428.14
IUPAC NameN-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCNC(=O)N1CCC(c2cc(=O)n3[nH]cc(C(=O)Nc4ccc(Cl)cc4)c3n2)C1
InChIInChI=1S/C20H21ClN6O3/c1-2-22-20(30)26-8-7-12(11-26)16-9-17(28)27-18(25-16)15(10-23-27)19(29)24-14-5-3-13(21)4-6-14/h3-6,9-10,12,23H,2,7-8,11H2,1H3,(H,22,30)(H,24,29)
InChIKeyADGDFHRYOJUEMY-UHFFFAOYSA-N
XLogP2.45
TPSA111.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 110089373) is N-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCNC(=O)N1CCC(c2cc(=O)n3[nH]cc(C(=O)Nc4ccc(Cl)cc4)c3n2)C1.
What is the InChIKey of N-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ADGDFHRYOJUEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O3/c1-2-22-20(30)26-8-7-12(11-26)16-9-17(28)27-18(25-16)15(10-23-27)19(29)24-14-5-3-13(21)4-6-14/h3-6,9-10,12,23H,2,7-8,11H2,1H3,(H,22,30)(H,24,29).
What are the key properties of N-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 428.88 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 110089373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).