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

C18H10Cl2F8N4O2 — CID 11284067

IUPACethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate
SMILESCCOC(=O)Nc1c(C2(C(F)(F)F)CC2(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H10Cl2F8N4O2/c1-2-34-14(33)30-13-11(15(18(26,27)28)6-16(15,21)22)10(5-29)31-32(13)12-8(19)3-7(4-9(12)20)17(23,24)25/h3-4H,2,6H2,1H3,(H,30,33)
InChIKeyDLKDZFIHEJUOQU-UHFFFAOYSA-N
MW537.19 g/mol
LogP6.48
Rot. Bonds4

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

ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate (PubChem CID 11284067) has the molecular formula C18H10Cl2F8N4O2 and a molecular weight of 537.19 g/mol. Its IUPAC name is ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate
PubChem CID11284067
Molecular FormulaC18H10Cl2F8N4O2
Molecular Weight537.19 g/mol
Exact Mass536.01
IUPAC Nameethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate
SMILESCCOC(=O)Nc1c(C2(C(F)(F)F)CC2(F)F)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H10Cl2F8N4O2/c1-2-34-14(33)30-13-11(15(18(26,27)28)6-16(15,21)22)10(5-29)31-32(13)12-8(19)3-7(4-9(12)20)17(23,24)25/h3-4H,2,6H2,1H3,(H,30,33)
InChIKeyDLKDZFIHEJUOQU-UHFFFAOYSA-N
XLogP6.48
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.19
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)-1H-pyrazole-3-carbonitrile
CID 22673275
Sisapronil
CID 11236633
N-{3-Cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}acetamide
CID 22618613
2-Chloro-N-{3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}acetamide
CID 123228523
N-Acetyl-N'-{3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl}thiourea
CID 139072416
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylpyrazole-3-carbonitrile
CID 139236024
5-Amino-3-(2,2-dichloro-1-methylcyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile
CID 10114378
5-Amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10134900
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethylpyrazole-4-carbonitrile
CID 10154806
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-4-carbonitrile
CID 10181660
4-Cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-5-ethoxycarbonylamino-3-trifluoromethylpyrazole
CID 10183087
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]urea
CID 10196697

Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate (CID 11284067) is ethyl 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 ethyl 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 ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate is CCOC(=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 ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate?
The InChIKey is DLKDZFIHEJUOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2F8N4O2/c1-2-34-14(33)30-13-11(15(18(26,27)28)6-16(15,21)22)10(5-29)31-32(13)12-8(19)3-7(4-9(12)20)17(23,24)25/h3-4H,2,6H2,1H3,(H,30,33).
What are the key properties of ethyl N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]carbamate?
ethyl 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 537.19 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 11284067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).