N-[3-(2-ethylpiperidin-1-yl)propyl]-6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H32FN5O2 — CID 22427255

IUPACN-[3-(2-ethylpiperidin-1-yl)propyl]-6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)c1c[nH]n2c(=O)c(Cc3ccccc3F)c(C)nc12
InChIInChI=1S/C25H32FN5O2/c1-3-19-10-6-7-13-30(19)14-8-12-27-24(32)21-16-28-31-23(21)29-17(2)20(25(31)33)15-18-9-4-5-11-22(18)26/h4-5,9,11,16,19,28H,3,6-8,10,12-15H2,1-2H3,(H,27,32)
InChIKeyHYJNYERJRLIITP-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.45
Rot. Bonds8

About N-[3-(2-ethylpiperidin-1-yl)propyl]-6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(2-ethylpiperidin-1-yl)propyl]-6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 22427255) has the molecular formula C25H32FN5O2 and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[3-(2-ethylpiperidin-1-yl)propyl]-6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethylpiperidin-1-yl)propyl]-6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID22427255
Molecular FormulaC25H32FN5O2
Molecular Weight453.56 g/mol
Exact Mass453.25
IUPAC NameN-[3-(2-ethylpiperidin-1-yl)propyl]-6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)c1c[nH]n2c(=O)c(Cc3ccccc3F)c(C)nc12
InChIInChI=1S/C25H32FN5O2/c1-3-19-10-6-7-13-30(19)14-8-12-27-24(32)21-16-28-31-23(21)29-17(2)20(25(31)33)15-18-9-4-5-11-22(18)26/h4-5,9,11,16,19,28H,3,6-8,10,12-15H2,1-2H3,(H,27,32)
InChIKeyHYJNYERJRLIITP-UHFFFAOYSA-N
XLogP3.45
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(2-ethylpiperidin-1-yl)propyl]-6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 22427255) is N-[3-(2-ethylpiperidin-1-yl)propyl]-6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(2-ethylpiperidin-1-yl)propyl]-6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(2-ethylpiperidin-1-yl)propyl]-6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCC1CCCCN1CCCNC(=O)c1c[nH]n2c(=O)c(Cc3ccccc3F)c(C)nc12.
What is the InChIKey of N-[3-(2-ethylpiperidin-1-yl)propyl]-6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HYJNYERJRLIITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O2/c1-3-19-10-6-7-13-30(19)14-8-12-27-24(32)21-16-28-31-23(21)29-17(2)20(25(31)33)15-18-9-4-5-11-22(18)26/h4-5,9,11,16,19,28H,3,6-8,10,12-15H2,1-2H3,(H,27,32).
What are the key properties of N-[3-(2-ethylpiperidin-1-yl)propyl]-6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(2-ethylpiperidin-1-yl)propyl]-6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylpiperidin-1-yl)propyl]-6-[(2-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 22427255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).