benzyl N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]carbamate

C22H21F3N4O4S — CID 168965957

IUPACbenzyl N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]carbamate
SMILESCS(=O)(=O)N1CC(NC(=O)OCc2ccccc2)Cn2ncc(-c3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C22H21F3N4O4S/c1-34(31,32)29-13-18(27-21(30)33-14-15-5-3-2-4-6-15)12-28-20(29)19(11-26-28)16-7-9-17(10-8-16)22(23,24)25/h2-11,18H,12-14H2,1H3,(H,27,30)
InChIKeyAYOQPQOSNFJSIJ-UHFFFAOYSA-N
MW494.50 g/mol
LogP3.64
Rot. Bonds5

About benzyl N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]carbamate

benzyl N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]carbamate (PubChem CID 168965957) has the molecular formula C22H21F3N4O4S and a molecular weight of 494.50 g/mol. Its IUPAC name is benzyl N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]carbamate
PubChem CID168965957
Molecular FormulaC22H21F3N4O4S
Molecular Weight494.50 g/mol
Exact Mass494.12
IUPAC Namebenzyl N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]carbamate
SMILESCS(=O)(=O)N1CC(NC(=O)OCc2ccccc2)Cn2ncc(-c3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C22H21F3N4O4S/c1-34(31,32)29-13-18(27-21(30)33-14-15-5-3-2-4-6-15)12-28-20(29)19(11-26-28)16-7-9-17(10-8-16)22(23,24)25/h2-11,18H,12-14H2,1H3,(H,27,30)
InChIKeyAYOQPQOSNFJSIJ-UHFFFAOYSA-N
XLogP3.64
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]carbamate
CID 108567300
tert-butyl 6-(prop-2-enoylamino)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carboxylate
CID 168965979
benzyl N-(1-acetylazetidin-3-yl)carbamate
CID 118370546
tert-butyl (2R,5S)-5-(phenylmethoxycarbonylamino)-2-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]piperidine-1-carboxylate
CID 155245658
benzyl N-(1-cyclopropylsulfonylazetidin-3-yl)carbamate
CID 146024173
(2R)-2-(hydroxymethyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 175472031
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[1-(5-methyl-2-pyridinyl)azetidin-3-yl]carbamate
CID 139373881
benzyl N-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]carbamate
CID 86599100
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
benzyl N-[1-(pyridin-4-ylsulfamoylcarbamoyl)azetidin-3-yl]carbamate
CID 70471708
benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate
CID 130205686

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]carbamate?
The IUPAC name of benzyl N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]carbamate (CID 168965957) is benzyl N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]carbamate?
The canonical SMILES for benzyl N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]carbamate is CS(=O)(=O)N1CC(NC(=O)OCc2ccccc2)Cn2ncc(-c3ccc(C(F)(F)F)cc3)c21.
What is the InChIKey of benzyl N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]carbamate?
The InChIKey is AYOQPQOSNFJSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4S/c1-34(31,32)29-13-18(27-21(30)33-14-15-5-3-2-4-6-15)12-28-20(29)19(11-26-28)16-7-9-17(10-8-16)22(23,24)25/h2-11,18H,12-14H2,1H3,(H,27,30).
What are the key properties of benzyl N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]carbamate?
benzyl N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]carbamate has a molecular weight of 494.50 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]carbamate is sourced from PubChem (CID 168965957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).