tert-butyl N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]carbamate

C25H25F3N4O4 — CID 23635751

IUPACtert-butyl N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]carbamate
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(NC(=O)OC(C)(C)C)cc2)CC3)cc1
InChIInChI=1S/C25H25F3N4O4/c1-24(2,3)36-23(34)29-15-5-7-16(8-6-15)31-14-13-19-20(22(31)33)32(30-21(19)25(26,27)28)17-9-11-18(35-4)12-10-17/h5-12H,13-14H2,1-4H3,(H,29,34)
InChIKeyRCABQTLZEAKQPE-UHFFFAOYSA-N
MW502.49 g/mol
LogP5.45
Rot. Bonds4

About tert-butyl N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]carbamate

tert-butyl N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]carbamate (PubChem CID 23635751) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]carbamate
PubChem CID23635751
Molecular FormulaC25H25F3N4O4
Molecular Weight502.49 g/mol
Exact Mass502.18
IUPAC Nametert-butyl N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]carbamate
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(NC(=O)OC(C)(C)C)cc2)CC3)cc1
InChIInChI=1S/C25H25F3N4O4/c1-24(2,3)36-23(34)29-15-5-7-16(8-6-15)31-14-13-19-20(22(31)33)32(30-21(19)25(26,27)28)17-9-11-18(35-4)12-10-17/h5-12H,13-14H2,1-4H3,(H,29,34)
InChIKeyRCABQTLZEAKQPE-UHFFFAOYSA-N
XLogP5.45
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-aminophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 23635261
tert-butyl N-[6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]carbamate
CID 23635504
N-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N-methylacetamide
CID 44581559
1-(4-methoxyphenyl)-6-[4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 11756558
2-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N,N-dimethylacetamide
CID 59020232
2-[N-cyclopentyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]-N-methylacetamide
CID 91277696
1-(4-methoxyphenyl)-6-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 11155611
3-(2-hydroxypropan-2-yl)-6-(4-iodophenyl)-1-(4-methoxyphenyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 59016561
N-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-2-(methylamino)propanamide
CID 90862770
7-[4-(aminomethyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one
CID 22086932
1-(4-methoxyphenyl)-6-[4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 10163755
2-(cyclobutylamino)-N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-N-methylacetamide
CID 10218110

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]carbamate (CID 23635751) is tert-butyl N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]carbamate is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(NC(=O)OC(C)(C)C)cc2)CC3)cc1.
What is the InChIKey of tert-butyl N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]carbamate?
The InChIKey is RCABQTLZEAKQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c1-24(2,3)36-23(34)29-15-5-7-16(8-6-15)31-14-13-19-20(22(31)33)32(30-21(19)25(26,27)28)17-9-11-18(35-4)12-10-17/h5-12H,13-14H2,1-4H3,(H,29,34).
What are the key properties of tert-butyl N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]carbamate?
tert-butyl N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]carbamate has a molecular weight of 502.49 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]carbamate is sourced from PubChem (CID 23635751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).