N-[3-(azetidin-1-yl)propyl]-5-cyclohexa-1,5-dien-1-yl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide

C25H27N5O — CID 170092587

IUPACN-[3-(azetidin-1-yl)propyl]-5-cyclohexa-1,5-dien-1-yl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCCN1CCC1)c1cc2nc(C3=CCCC=C3)cc(-c3ccccc3)n2n1
InChIInChI=1S/C25H27N5O/c31-25(26-13-7-14-29-15-8-16-29)22-18-24-27-21(19-9-3-1-4-10-19)17-23(30(24)28-22)20-11-5-2-6-12-20/h2-3,5-6,9-12,17-18H,1,4,7-8,13-16H2,(H,26,31)
InChIKeyOCVPUHHSIHRSJC-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.96
Rot. Bonds7

About N-[3-(azetidin-1-yl)propyl]-5-cyclohexa-1,5-dien-1-yl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[3-(azetidin-1-yl)propyl]-5-cyclohexa-1,5-dien-1-yl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 170092587) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is N-[3-(azetidin-1-yl)propyl]-5-cyclohexa-1,5-dien-1-yl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(azetidin-1-yl)propyl]-5-cyclohexa-1,5-dien-1-yl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID170092587
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC NameN-[3-(azetidin-1-yl)propyl]-5-cyclohexa-1,5-dien-1-yl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCCN1CCC1)c1cc2nc(C3=CCCC=C3)cc(-c3ccccc3)n2n1
InChIInChI=1S/C25H27N5O/c31-25(26-13-7-14-29-15-8-16-29)22-18-24-27-21(19-9-3-1-4-10-19)17-23(30(24)28-22)20-11-5-2-6-12-20/h2-3,5-6,9-12,17-18H,1,4,7-8,13-16H2,(H,26,31)
InChIKeyOCVPUHHSIHRSJC-UHFFFAOYSA-N
XLogP3.96
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-morpholin-4-ylpropyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2298706
N-[2-(1H-imidazol-2-yl)ethyl]-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 170089605
7-(2-fluorophenyl)-2-phenyl-N-(2-pyrrolidin-1-ylethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 42877285
5-(2-fluorophenyl)-N-(1-methylazetidin-3-yl)-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 170090156
N-(3-pyrrolidin-1-ylpropyl)quinoline-2-carboxamide
CID 51110395
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 170089556
N-(1,3-benzodioxol-5-ylmethyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1256671
tert-butyl N-[3-[(5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-methylpropyl]carbamate
CID 170092352
3-bromo-5-cyclohexa-1,5-dien-1-yl-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidine;ethane
CID 145133519
N-benzyl-N-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1097403
6-(ethylamino)-N-(3-pyrrolidin-1-ylpropyl)pyridine-2-carboxamide
CID 62990248
4-chloro-N-(3-piperidin-1-ylpropyl)quinoline-2-carboxamide
CID 139188850

Frequently Asked Questions

What is the IUPAC name of N-[3-(azetidin-1-yl)propyl]-5-cyclohexa-1,5-dien-1-yl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[3-(azetidin-1-yl)propyl]-5-cyclohexa-1,5-dien-1-yl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 170092587) is N-[3-(azetidin-1-yl)propyl]-5-cyclohexa-1,5-dien-1-yl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-(azetidin-1-yl)propyl]-5-cyclohexa-1,5-dien-1-yl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-(azetidin-1-yl)propyl]-5-cyclohexa-1,5-dien-1-yl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCCCN1CCC1)c1cc2nc(C3=CCCC=C3)cc(-c3ccccc3)n2n1.
What is the InChIKey of N-[3-(azetidin-1-yl)propyl]-5-cyclohexa-1,5-dien-1-yl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is OCVPUHHSIHRSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c31-25(26-13-7-14-29-15-8-16-29)22-18-24-27-21(19-9-3-1-4-10-19)17-23(30(24)28-22)20-11-5-2-6-12-20/h2-3,5-6,9-12,17-18H,1,4,7-8,13-16H2,(H,26,31).
What are the key properties of N-[3-(azetidin-1-yl)propyl]-5-cyclohexa-1,5-dien-1-yl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[3-(azetidin-1-yl)propyl]-5-cyclohexa-1,5-dien-1-yl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 413.53 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azetidin-1-yl)propyl]-5-cyclohexa-1,5-dien-1-yl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 170092587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).