5-(3-chloro-4-fluorophenyl)-N-[(1-ethylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H23ClFN5O2 — CID 16733818

IUPAC5-(3-chloro-4-fluorophenyl)-N-[(1-ethylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCN1CCC(CNC(=O)c2c[nH]n3c(=O)cc(-c4ccc(F)c(Cl)c4)nc23)CC1
InChIInChI=1S/C21H23ClFN5O2/c1-2-27-7-5-13(6-8-27)11-24-21(30)15-12-25-28-19(29)10-18(26-20(15)28)14-3-4-17(23)16(22)9-14/h3-4,9-10,12-13,25H,2,5-8,11H2,1H3,(H,24,30)
InChIKeyLYJIKCDLXSQPHE-UHFFFAOYSA-N
MW431.90 g/mol
LogP2.94
Rot. Bonds5

About 5-(3-chloro-4-fluorophenyl)-N-[(1-ethylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(3-chloro-4-fluorophenyl)-N-[(1-ethylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 16733818) has the molecular formula C21H23ClFN5O2 and a molecular weight of 431.90 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-N-[(1-ethylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-N-[(1-ethylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID16733818
Molecular FormulaC21H23ClFN5O2
Molecular Weight431.90 g/mol
Exact Mass431.15
IUPAC Name5-(3-chloro-4-fluorophenyl)-N-[(1-ethylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCN1CCC(CNC(=O)c2c[nH]n3c(=O)cc(-c4ccc(F)c(Cl)c4)nc23)CC1
InChIInChI=1S/C21H23ClFN5O2/c1-2-27-7-5-13(6-8-27)11-24-21(30)15-12-25-28-19(29)10-18(26-20(15)28)14-3-4-17(23)16(22)9-14/h3-4,9-10,12-13,25H,2,5-8,11H2,1H3,(H,24,30)
InChIKeyLYJIKCDLXSQPHE-UHFFFAOYSA-N
XLogP2.94
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-N-[(1-ethylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-N-[(1-ethylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 16733818) is 5-(3-chloro-4-fluorophenyl)-N-[(1-ethylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-N-[(1-ethylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-N-[(1-ethylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCN1CCC(CNC(=O)c2c[nH]n3c(=O)cc(-c4ccc(F)c(Cl)c4)nc23)CC1.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-N-[(1-ethylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LYJIKCDLXSQPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O2/c1-2-27-7-5-13(6-8-27)11-24-21(30)15-12-25-28-19(29)10-18(26-20(15)28)14-3-4-17(23)16(22)9-14/h3-4,9-10,12-13,25H,2,5-8,11H2,1H3,(H,24,30).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-N-[(1-ethylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(3-chloro-4-fluorophenyl)-N-[(1-ethylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 431.90 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-N-[(1-ethylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 16733818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).