propan-2-yl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate

C19H12Cl2F8N4O2 — CID 11466992

IUPACpropan-2-yl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate
SMILESCC(C)OC(=O)Nc1c(C2(C(F)(F)F)CC2(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H12Cl2F8N4O2/c1-7(2)35-15(34)31-14-12(16(19(27,28)29)6-17(16,22)23)11(5-30)32-33(14)13-9(20)3-8(4-10(13)21)18(24,25)26/h3-4,7H,6H2,1-2H3,(H,31,34)
InChIKeyOTWZPJGZKDVMRG-UHFFFAOYSA-N
MW551.22 g/mol
LogP6.87
Rot. Bonds4

About propan-2-yl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate

propan-2-yl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate (PubChem CID 11466992) has the molecular formula C19H12Cl2F8N4O2 and a molecular weight of 551.22 g/mol. Its IUPAC name is propan-2-yl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate
PubChem CID11466992
Molecular FormulaC19H12Cl2F8N4O2
Molecular Weight551.22 g/mol
Exact Mass550.02
IUPAC Namepropan-2-yl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate
SMILESCC(C)OC(=O)Nc1c(C2(C(F)(F)F)CC2(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H12Cl2F8N4O2/c1-7(2)35-15(34)31-14-12(16(19(27,28)29)6-17(16,22)23)11(5-30)32-33(14)13-9(20)3-8(4-10(13)21)18(24,25)26/h3-4,7H,6H2,1-2H3,(H,31,34)
InChIKeyOTWZPJGZKDVMRG-UHFFFAOYSA-N
XLogP6.87
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.22
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate?
The IUPAC name of propan-2-yl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate (CID 11466992) is propan-2-yl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate?
The canonical SMILES for propan-2-yl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate is CC(C)OC(=O)Nc1c(C2(C(F)(F)F)CC2(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of propan-2-yl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate?
The InChIKey is OTWZPJGZKDVMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F8N4O2/c1-7(2)35-15(34)31-14-12(16(19(27,28)29)6-17(16,22)23)11(5-30)32-33(14)13-9(20)3-8(4-10(13)21)18(24,25)26/h3-4,7H,6H2,1-2H3,(H,31,34).
What are the key properties of propan-2-yl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate?
propan-2-yl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate has a molecular weight of 551.22 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate is sourced from PubChem (CID 11466992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).