N-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H22ClFN4O — CID 4130176

IUPACN-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NCCc3ccc(Cl)cc3)cnn2c(C)c1Cc1ccc(F)cc1
InChIInChI=1S/C24H22ClFN4O/c1-15-21(13-18-5-9-20(26)10-6-18)16(2)30-23(29-15)22(14-28-30)24(31)27-12-11-17-3-7-19(25)8-4-17/h3-10,14H,11-13H2,1-2H3,(H,27,31)
InChIKeySUJFLAHGQHWXKL-UHFFFAOYSA-N
MW436.92 g/mol
LogP4.70
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 4130176) has the molecular formula C24H22ClFN4O and a molecular weight of 436.92 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID4130176
Molecular FormulaC24H22ClFN4O
Molecular Weight436.92 g/mol
Exact Mass436.15
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NCCc3ccc(Cl)cc3)cnn2c(C)c1Cc1ccc(F)cc1
InChIInChI=1S/C24H22ClFN4O/c1-15-21(13-18-5-9-20(26)10-6-18)16(2)30-23(29-15)22(14-28-30)24(31)27-12-11-17-3-7-19(25)8-4-17/h3-10,14H,11-13H2,1-2H3,(H,27,31)
InChIKeySUJFLAHGQHWXKL-UHFFFAOYSA-N
XLogP4.70
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 4130176) is N-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc2c(C(=O)NCCc3ccc(Cl)cc3)cnn2c(C)c1Cc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SUJFLAHGQHWXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O/c1-15-21(13-18-5-9-20(26)10-6-18)16(2)30-23(29-15)22(14-28-30)24(31)27-12-11-17-3-7-19(25)8-4-17/h3-10,14H,11-13H2,1-2H3,(H,27,31).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 436.92 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 4130176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).