6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H20ClFN4O2 — CID 15988883

IUPAC6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2c[nH]n3c(=O)c(Cc4ccc(F)cc4Cl)c(C)nc23)cc1
InChIInChI=1S/C23H20ClFN4O2/c1-13-3-5-15(6-4-13)11-26-22(30)19-12-27-29-21(19)28-14(2)18(23(29)31)9-16-7-8-17(25)10-20(16)24/h3-8,10,12,27H,9,11H2,1-2H3,(H,26,30)
InChIKeyWITDWDRCPWFBDN-UHFFFAOYSA-N
MW438.89 g/mol
LogP3.95
Rot. Bonds5

About 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 15988883) has the molecular formula C23H20ClFN4O2 and a molecular weight of 438.89 g/mol. Its IUPAC name is 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID15988883
Molecular FormulaC23H20ClFN4O2
Molecular Weight438.89 g/mol
Exact Mass438.13
IUPAC Name6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2c[nH]n3c(=O)c(Cc4ccc(F)cc4Cl)c(C)nc23)cc1
InChIInChI=1S/C23H20ClFN4O2/c1-13-3-5-15(6-4-13)11-26-22(30)19-12-27-29-21(19)28-14(2)18(23(29)31)9-16-7-8-17(25)10-20(16)24/h3-8,10,12,27H,9,11H2,1-2H3,(H,26,30)
InChIKeyWITDWDRCPWFBDN-UHFFFAOYSA-N
XLogP3.95
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 15988883) is 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(CNC(=O)c2c[nH]n3c(=O)c(Cc4ccc(F)cc4Cl)c(C)nc23)cc1.
What is the InChIKey of 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WITDWDRCPWFBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2/c1-13-3-5-15(6-4-13)11-26-22(30)19-12-27-29-21(19)28-14(2)18(23(29)31)9-16-7-8-17(25)10-20(16)24/h3-8,10,12,27H,9,11H2,1-2H3,(H,26,30).
What are the key properties of 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 438.89 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-N-[(4-methylphenyl)methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 15988883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).