5-(3-chloro-4-fluorophenyl)-7-oxo-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H25ClFN5O2 — CID 59333257

IUPAC5-(3-chloro-4-fluorophenyl)-7-oxo-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)N1CCC(CNC(=O)c2c[nH]n3c(=O)cc(-c4ccc(F)c(Cl)c4)nc23)CC1
InChIInChI=1S/C22H25ClFN5O2/c1-13(2)28-7-5-14(6-8-28)11-25-22(31)16-12-26-29-20(30)10-19(27-21(16)29)15-3-4-18(24)17(23)9-15/h3-4,9-10,12-14,26H,5-8,11H2,1-2H3,(H,25,31)
InChIKeyXNTGANGCLPWNMU-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.33
Rot. Bonds5

About 5-(3-chloro-4-fluorophenyl)-7-oxo-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(3-chloro-4-fluorophenyl)-7-oxo-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 59333257) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-7-oxo-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-7-oxo-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID59333257
Molecular FormulaC22H25ClFN5O2
Molecular Weight445.93 g/mol
Exact Mass445.17
IUPAC Name5-(3-chloro-4-fluorophenyl)-7-oxo-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)N1CCC(CNC(=O)c2c[nH]n3c(=O)cc(-c4ccc(F)c(Cl)c4)nc23)CC1
InChIInChI=1S/C22H25ClFN5O2/c1-13(2)28-7-5-14(6-8-28)11-25-22(31)16-12-26-29-20(30)10-19(27-21(16)29)15-3-4-18(24)17(23)9-15/h3-4,9-10,12-14,26H,5-8,11H2,1-2H3,(H,25,31)
InChIKeyXNTGANGCLPWNMU-UHFFFAOYSA-N
XLogP3.33
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.33
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)-7-oxo-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-7-oxo-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 59333257) is 5-(3-chloro-4-fluorophenyl)-7-oxo-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-7-oxo-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-7-oxo-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)N1CCC(CNC(=O)c2c[nH]n3c(=O)cc(-c4ccc(F)c(Cl)c4)nc23)CC1.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-7-oxo-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XNTGANGCLPWNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O2/c1-13(2)28-7-5-14(6-8-28)11-25-22(31)16-12-26-29-20(30)10-19(27-21(16)29)15-3-4-18(24)17(23)9-15/h3-4,9-10,12-14,26H,5-8,11H2,1-2H3,(H,25,31).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-7-oxo-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(3-chloro-4-fluorophenyl)-7-oxo-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 445.93 g/mol, XLogP of 3.33, 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)-7-oxo-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 59333257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).