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

C16H11Cl2F3N4O2 — CID 15980441

IUPACmethyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2N)CC1
InChIInChI=1S/C16H11Cl2F3N4O2/c1-27-14(26)15(2-3-15)11-10(6-22)24-25(13(11)23)12-8(17)4-7(5-9(12)18)16(19,20)21/h4-5H,2-3,23H2,1H3
InChIKeyZGUSJCQPTSOFOV-UHFFFAOYSA-N
MW419.19 g/mol
LogP3.86
Rot. Bonds3

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

methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate (PubChem CID 15980441) has the molecular formula C16H11Cl2F3N4O2 and a molecular weight of 419.19 g/mol. Its IUPAC name is methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate
PubChem CID15980441
Molecular FormulaC16H11Cl2F3N4O2
Molecular Weight419.19 g/mol
Exact Mass418.02
IUPAC Namemethyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2N)CC1
InChIInChI=1S/C16H11Cl2F3N4O2/c1-27-14(26)15(2-3-15)11-10(6-22)24-25(13(11)23)12-8(17)4-7(5-9(12)18)16(19,20)21/h4-5H,2-3,23H2,1H3
InChIKeyZGUSJCQPTSOFOV-UHFFFAOYSA-N
XLogP3.86
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.19
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[3-cyano-5-(cyclopropylmethylamino)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate
CID 67148567
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
CID 11430316
methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-2,2-difluorocyclopropane-1-carboxylate
CID 140512198
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(methoxyamino)ethenyl]pyrazole-3-carbonitrile
CID 57282356
methyl N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylcarbamate
CID 11518466
methyl 1-[3-cyano-5-[(2-cyano-2-methylpropyl)amino]-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate
CID 140516279
[1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2,2-trifluoroethyl] acetate
CID 139705299
[[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate
CID 91526675
5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide
CID 71694809
potassium 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonate
CID 138394704
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(4-hydroxybut-1-ynyl)pyrazole-3-carbonitrile
CID 23227970
methyl 1-[3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methylamino]pyrazol-4-yl]cyclopropane-1-carboxylate
CID 140512220

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]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate (CID 15980441) is methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate is COC(=O)C1(c2c(C#N)nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c2N)CC1.
What is the InChIKey of methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate?
The InChIKey is ZGUSJCQPTSOFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N4O2/c1-27-14(26)15(2-3-15)11-10(6-22)24-25(13(11)23)12-8(17)4-7(5-9(12)18)16(19,20)21/h4-5H,2-3,23H2,1H3.
What are the key properties of methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate?
methyl 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylate has a molecular weight of 419.19 g/mol, XLogP of 3.86, 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]cyclopropane-1-carboxylate is sourced from PubChem (CID 15980441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).