methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate

C18H15Cl2F3N4O2 — CID 67148828

IUPACmethyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2N)CC1(C)C
InChIInChI=1S/C18H15Cl2F3N4O2/c1-16(2)7-17(16,15(28)29-3)12-11(6-24)26-27(14(12)25)13-9(19)4-8(5-10(13)20)18(21,22)23/h4-5H,7,25H2,1-3H3
InChIKeyKNBAPMDSVRGHCE-UHFFFAOYSA-N
MW447.24 g/mol
LogP4.49
Rot. Bonds3

About methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate

methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 67148828) has the molecular formula C18H15Cl2F3N4O2 and a molecular weight of 447.24 g/mol. Its IUPAC name is methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID67148828
Molecular FormulaC18H15Cl2F3N4O2
Molecular Weight447.24 g/mol
Exact Mass446.05
IUPAC Namemethyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2N)CC1(C)C
InChIInChI=1S/C18H15Cl2F3N4O2/c1-16(2)7-17(16,15(28)29-3)12-11(6-24)26-27(14(12)25)13-9(19)4-8(5-10(13)20)18(21,22)23/h4-5H,7,25H2,1-3H3
InChIKeyKNBAPMDSVRGHCE-UHFFFAOYSA-N
XLogP4.49
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Sisapronil
CID 11236633
5-Amino-3-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-(3-methoxycarbonylphenyl)pyrazole
CID 9868606
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]-4-(2,2-difluoro-1-methylcyclopropyl)pyrazole-3-carbonitrile
CID 11235267
5-Amino-4-[1-[chloro(difluoro)methyl]-2,2-difluorocyclopropyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 11237006
ethyl N-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]carbamate
CID 11284067
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2,3,3-tetrafluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
CID 11318040
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(fluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
CID 11350868
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2-difluorocyclopropyl]pyrazole-3-carbonitrile
CID 11408233
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
CID 11430316
propan-2-yl N-[5-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]carbamate
CID 11466992
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(difluoromethyl)-2,2,3,3-tetrafluorocyclopropyl]pyrazole-3-carbonitrile
CID 11477225

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate (CID 67148828) is methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2N)CC1(C)C.
What is the InChIKey of methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is KNBAPMDSVRGHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N4O2/c1-16(2)7-17(16,15(28)29-3)12-11(6-24)26-27(14(12)25)13-9(19)4-8(5-10(13)20)18(21,22)23/h4-5H,7,25H2,1-3H3.
What are the key properties of methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate?
methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 447.24 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 67148828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).