7-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

C22H16Cl2F4N4O — CID 90794583

IUPAC7-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H16Cl2F4N4O/c1-11-19(21(33)29-10-12-2-5-14(25)6-3-12)20(13-4-7-15(23)16(24)8-13)32-18(30-11)9-17(31-32)22(26,27)28/h2-9,19-20H,10H2,1H3,(H,29,33)
InChIKeyOXFQRVKVTWXADT-UHFFFAOYSA-N
MW499.30 g/mol
LogP5.98
Rot. Bonds4

About 7-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

7-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 90794583) has the molecular formula C22H16Cl2F4N4O and a molecular weight of 499.30 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID90794583
Molecular FormulaC22H16Cl2F4N4O
Molecular Weight499.30 g/mol
Exact Mass498.06
IUPAC Name7-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H16Cl2F4N4O/c1-11-19(21(33)29-10-12-2-5-14(25)6-3-12)20(13-4-7-15(23)16(24)8-13)32-18(30-11)9-17(31-32)22(26,27)28/h2-9,19-20H,10H2,1H3,(H,29,33)
InChIKeyOXFQRVKVTWXADT-UHFFFAOYSA-N
XLogP5.98
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.30
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 90794583) is 7-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=Nc2cc(C(F)(F)F)nn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 7-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is OXFQRVKVTWXADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F4N4O/c1-11-19(21(33)29-10-12-2-5-14(25)6-3-12)20(13-4-7-15(23)16(24)8-13)32-18(30-11)9-17(31-32)22(26,27)28/h2-9,19-20H,10H2,1H3,(H,29,33).
What are the key properties of 7-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 499.30 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-5-methyl-2-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 90794583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).