tert-butyl N-[1-(4-cyano-2,6-difluorophenyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H22F2N4O4 — CID 171317949

IUPACtert-butyl N-[1-(4-cyano-2,6-difluorophenyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnn(-c2c(F)cc(C#N)cc2F)c1
InChIInChI=1S/C20H22F2N4O4/c1-19(2,3)29-17(27)26(18(28)30-20(4,5)6)13-10-24-25(11-13)16-14(21)7-12(9-23)8-15(16)22/h7-8,10-11H,1-6H3
InChIKeyNRDUEMASSHULRP-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.70
Rot. Bonds2

About tert-butyl N-[1-(4-cyano-2,6-difluorophenyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[1-(4-cyano-2,6-difluorophenyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 171317949) has the molecular formula C20H22F2N4O4 and a molecular weight of 420.42 g/mol. Its IUPAC name is tert-butyl N-[1-(4-cyano-2,6-difluorophenyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-cyano-2,6-difluorophenyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID171317949
Molecular FormulaC20H22F2N4O4
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Nametert-butyl N-[1-(4-cyano-2,6-difluorophenyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnn(-c2c(F)cc(C#N)cc2F)c1
InChIInChI=1S/C20H22F2N4O4/c1-19(2,3)29-17(27)26(18(28)30-20(4,5)6)13-10-24-25(11-13)16-14(21)7-12(9-23)8-15(16)22/h7-8,10-11H,1-6H3
InChIKeyNRDUEMASSHULRP-UHFFFAOYSA-N
XLogP4.70
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-(4-cyano-2,6-difluorophenyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)carbamate
CID 67499598
tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
CID 115599033
tert-butyl N-(2,6-difluoro-4-pyridinyl)-N-methylcarbamate
CID 177301285
tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate
CID 22343189
tert-butyl N-(N-amino-4-cyanoanilino)-N-methylcarbamate
CID 131970520
tert-butyl N-(4-fluoro-5-iodo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163238627
tert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 133300912
tert-butyl N-[[1-(4-cyanophenyl)imidazol-4-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 156641507
tert-butyl 5-cyanoisoindole-2-carboxylate
CID 66726851
tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate
CID 107166170
tert-butyl N-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171484727
1-(4-cyano-2-fluorophenyl)pyrazole-4-carboxamide
CID 64782907

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-cyano-2,6-difluorophenyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-cyano-2,6-difluorophenyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 171317949) is tert-butyl N-[1-(4-cyano-2,6-difluorophenyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-cyano-2,6-difluorophenyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-cyano-2,6-difluorophenyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cnn(-c2c(F)cc(C#N)cc2F)c1.
What is the InChIKey of tert-butyl N-[1-(4-cyano-2,6-difluorophenyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is NRDUEMASSHULRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O4/c1-19(2,3)29-17(27)26(18(28)30-20(4,5)6)13-10-24-25(11-13)16-14(21)7-12(9-23)8-15(16)22/h7-8,10-11H,1-6H3.
What are the key properties of tert-butyl N-[1-(4-cyano-2,6-difluorophenyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[1-(4-cyano-2,6-difluorophenyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 420.42 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-cyano-2,6-difluorophenyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 171317949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).