N-[4-(difluoromethoxy)-2-methylphenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H16F4N4O2 — CID 19447251

IUPACN-[4-(difluoromethoxy)-2-methylphenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(OC(F)F)ccc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
InChIInChI=1S/C22H16F4N4O2/c1-12-9-14(32-22(25)26)7-8-16(12)29-21(31)15-11-27-30-18(19(23)24)10-17(28-20(15)30)13-5-3-2-4-6-13/h2-11,19,22H,1H3,(H,29,31)
InChIKeyVRQXQGZHFUZOPU-UHFFFAOYSA-N
MW444.39 g/mol
LogP5.50
Rot. Bonds6

About N-[4-(difluoromethoxy)-2-methylphenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-(difluoromethoxy)-2-methylphenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19447251) has the molecular formula C22H16F4N4O2 and a molecular weight of 444.39 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-methylphenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-2-methylphenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID19447251
Molecular FormulaC22H16F4N4O2
Molecular Weight444.39 g/mol
Exact Mass444.12
IUPAC NameN-[4-(difluoromethoxy)-2-methylphenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(OC(F)F)ccc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
InChIInChI=1S/C22H16F4N4O2/c1-12-9-14(32-22(25)26)7-8-16(12)29-21(31)15-11-27-30-18(19(23)24)10-17(28-20(15)30)13-5-3-2-4-6-13/h2-11,19,22H,1H3,(H,29,31)
InChIKeyVRQXQGZHFUZOPU-UHFFFAOYSA-N
XLogP5.50
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(difluoromethoxy)phenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19447241
7-(difluoromethyl)-N-(5-fluoro-2-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995343
N-(5-chloro-2-methylphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995374
7-(difluoromethyl)-5-phenyl-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 969823
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-naphthalen-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 17382177
N-(5-carbamoyl-1-methylpyrazol-4-yl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4867890
7-(difluoromethyl)-N-(3-hydroxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19447322
N-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4523516
7-(difluoromethyl)-5-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1094056
7-(difluoromethyl)-5-(4-fluorophenyl)-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459915
7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl chloride
CID 7020409
7-(difluoromethyl)-N-(3-methylbutyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3596557

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-2-methylphenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-(difluoromethoxy)-2-methylphenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19447251) is N-[4-(difluoromethoxy)-2-methylphenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-2-methylphenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-(difluoromethoxy)-2-methylphenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(OC(F)F)ccc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12.
What is the InChIKey of N-[4-(difluoromethoxy)-2-methylphenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VRQXQGZHFUZOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O2/c1-12-9-14(32-22(25)26)7-8-16(12)29-21(31)15-11-27-30-18(19(23)24)10-17(28-20(15)30)13-5-3-2-4-6-13/h2-11,19,22H,1H3,(H,29,31).
What are the key properties of N-[4-(difluoromethoxy)-2-methylphenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-(difluoromethoxy)-2-methylphenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 444.39 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-2-methylphenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19447251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).