[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-methylsulfonylphenyl)carbamate

C22H14ClF5N4O4S — CID 87767637

IUPAC[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-methylsulfonylphenyl)carbamate
SMILESCS(=O)(=O)c1cccc(NC(=O)Oc2cnn3c(C(F)F)cc(-c4ccc(C(F)(F)F)c(Cl)c4)nc23)c1
InChIInChI=1S/C22H14ClF5N4O4S/c1-37(34,35)13-4-2-3-12(8-13)30-21(33)36-18-10-29-32-17(19(24)25)9-16(31-20(18)32)11-5-6-14(15(23)7-11)22(26,27)28/h2-10,19H,1H3,(H,30,33)
InChIKeyFFTXFVAOFYRPCA-UHFFFAOYSA-N
MW560.89 g/mol
LogP6.02
Rot. Bonds5

About [5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-methylsulfonylphenyl)carbamate

[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-methylsulfonylphenyl)carbamate (PubChem CID 87767637) has the molecular formula C22H14ClF5N4O4S and a molecular weight of 560.89 g/mol. Its IUPAC name is [5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-methylsulfonylphenyl)carbamate.

Molecular Properties

Compound Name[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-methylsulfonylphenyl)carbamate
PubChem CID87767637
Molecular FormulaC22H14ClF5N4O4S
Molecular Weight560.89 g/mol
Exact Mass560.03
IUPAC Name[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-methylsulfonylphenyl)carbamate
SMILESCS(=O)(=O)c1cccc(NC(=O)Oc2cnn3c(C(F)F)cc(-c4ccc(C(F)(F)F)c(Cl)c4)nc23)c1
InChIInChI=1S/C22H14ClF5N4O4S/c1-37(34,35)13-4-2-3-12(8-13)30-21(33)36-18-10-29-32-17(19(24)25)9-16(31-20(18)32)11-5-6-14(15(23)7-11)22(26,27)28/h2-10,19H,1H3,(H,30,33)
InChIKeyFFTXFVAOFYRPCA-UHFFFAOYSA-N
XLogP6.02
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.89
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3,4-dichlorophenyl)-7-(difluoromethyl)-N-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 11504440
[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-morpholin-4-ylsulfonylphenyl)carbamate
CID 69289397
[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl] N-[3-(cyclopropylsulfamoyl)phenyl]carbamate
CID 69288143
[5-[3-ethoxy-4-(trifluoromethyl)phenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-sulfamoylphenyl)carbamate
CID 87768470
5-(3,4-dichlorophenyl)-7-(difluoromethyl)-N-(3-sulfamoylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 11656447
5-(4-chlorophenyl)-7-(difluoromethyl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 69293088
methyl 5-(3,4-dichlorophenyl)-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4770358
5-(4-chloro-3-methylphenyl)-N-(3-morpholin-4-ylsulfonylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 69293027
5-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-sulfamoylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 11585003
7-(difluoromethyl)-N-(3-hydroxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19447322
7-(difluoromethyl)-5-(4-methylphenyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 995525
5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-N-(3-methylsulfonylphenyl)-3H-pyrazole-2-carboxamide
CID 19852618

Frequently Asked Questions

What is the IUPAC name of [5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-methylsulfonylphenyl)carbamate?
The IUPAC name of [5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-methylsulfonylphenyl)carbamate (CID 87767637) is [5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-methylsulfonylphenyl)carbamate.
What is the SMILES notation for [5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-methylsulfonylphenyl)carbamate?
The canonical SMILES for [5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-methylsulfonylphenyl)carbamate is CS(=O)(=O)c1cccc(NC(=O)Oc2cnn3c(C(F)F)cc(-c4ccc(C(F)(F)F)c(Cl)c4)nc23)c1.
What is the InChIKey of [5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-methylsulfonylphenyl)carbamate?
The InChIKey is FFTXFVAOFYRPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF5N4O4S/c1-37(34,35)13-4-2-3-12(8-13)30-21(33)36-18-10-29-32-17(19(24)25)9-16(31-20(18)32)11-5-6-14(15(23)7-11)22(26,27)28/h2-10,19H,1H3,(H,30,33).
What are the key properties of [5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-methylsulfonylphenyl)carbamate?
[5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-methylsulfonylphenyl)carbamate has a molecular weight of 560.89 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl] N-(3-methylsulfonylphenyl)carbamate is sourced from PubChem (CID 87767637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).