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

C20H21ClFN5O2 — CID 16733976

IUPAC5-(3-chloro-4-fluorophenyl)-N-[(1-methylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCC(CNC(=O)c2c[nH]n3c(=O)cc(-c4ccc(F)c(Cl)c4)nc23)CC1
InChIInChI=1S/C20H21ClFN5O2/c1-26-6-4-12(5-7-26)10-23-20(29)14-11-24-27-18(28)9-17(25-19(14)27)13-2-3-16(22)15(21)8-13/h2-3,8-9,11-12,24H,4-7,10H2,1H3,(H,23,29)
InChIKeyXTIHQVMJWAVWAL-UHFFFAOYSA-N
MW417.87 g/mol
LogP2.55
Rot. Bonds4

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

5-(3-chloro-4-fluorophenyl)-N-[(1-methylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 16733976) has the molecular formula C20H21ClFN5O2 and a molecular weight of 417.87 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-N-[(1-methylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-N-[(1-methylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID16733976
Molecular FormulaC20H21ClFN5O2
Molecular Weight417.87 g/mol
Exact Mass417.14
IUPAC Name5-(3-chloro-4-fluorophenyl)-N-[(1-methylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN1CCC(CNC(=O)c2c[nH]n3c(=O)cc(-c4ccc(F)c(Cl)c4)nc23)CC1
InChIInChI=1S/C20H21ClFN5O2/c1-26-6-4-12(5-7-26)10-23-20(29)14-11-24-27-18(28)9-17(25-19(14)27)13-2-3-16(22)15(21)8-13/h2-3,8-9,11-12,24H,4-7,10H2,1H3,(H,23,29)
InChIKeyXTIHQVMJWAVWAL-UHFFFAOYSA-N
XLogP2.55
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 52.55
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-methylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-N-[(1-methylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 16733976) is 5-(3-chloro-4-fluorophenyl)-N-[(1-methylpiperidin-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-methylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-N-[(1-methylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCC(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-methylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XTIHQVMJWAVWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O2/c1-26-6-4-12(5-7-26)10-23-20(29)14-11-24-27-18(28)9-17(25-19(14)27)13-2-3-16(22)15(21)8-13/h2-3,8-9,11-12,24H,4-7,10H2,1H3,(H,23,29).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-N-[(1-methylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(3-chloro-4-fluorophenyl)-N-[(1-methylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 417.87 g/mol, XLogP of 2.55, 4 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-methylpiperidin-4-yl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 16733976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).