2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-4-(2-iodoethyl)-3H-pyrazole-5-carbonitrile

C26H14F12IN5O2 — CID 174306840

IUPAC2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-4-(2-iodoethyl)-3H-pyrazole-5-carbonitrile
SMILESCOC(c1cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c1)C1(CCI)C(C#N)=NN(c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2)C1O
InChIInChI=1S/C26H14F12IN5O2/c1-46-20(11-4-15(23(27,28)29)13(8-40)16(5-11)24(30,31)32)22(2-3-39)19(10-42)43-44(21(22)45)12-6-17(25(33,34)35)14(9-41)18(7-12)26(36,37)38/h4-7,20-21,45H,2-3H2,1H3
InChIKeyNFXMRMIINLOSRU-UHFFFAOYSA-N
MW783.31 g/mol
LogP7.72
Rot. Bonds6

About 2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-4-(2-iodoethyl)-3H-pyrazole-5-carbonitrile

2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-4-(2-iodoethyl)-3H-pyrazole-5-carbonitrile (PubChem CID 174306840) has the molecular formula C26H14F12IN5O2 and a molecular weight of 783.31 g/mol. Its IUPAC name is 2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-4-(2-iodoethyl)-3H-pyrazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-4-(2-iodoethyl)-3H-pyrazole-5-carbonitrile
PubChem CID174306840
Molecular FormulaC26H14F12IN5O2
Molecular Weight783.31 g/mol
Exact Mass783.00
IUPAC Name2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-4-(2-iodoethyl)-3H-pyrazole-5-carbonitrile
SMILESCOC(c1cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c1)C1(CCI)C(C#N)=NN(c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2)C1O
InChIInChI=1S/C26H14F12IN5O2/c1-46-20(11-4-15(23(27,28)29)13(8-40)16(5-11)24(30,31)32)22(2-3-39)19(10-42)43-44(21(22)45)12-6-17(25(33,34)35)14(9-41)18(7-12)26(36,37)38/h4-7,20-21,45H,2-3H2,1H3
InChIKeyNFXMRMIINLOSRU-UHFFFAOYSA-N
XLogP7.72
TPSA116.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.31
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-2,6-dimethylbenzonitrile
CID 174306750
2-[2,4-bis(trifluoromethyl)phenyl]-4-[[2,4-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-3,4-dihydropyrazole-5-carbonitrile
CID 174306837
4-[hydroxy-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,6-bis(trifluoromethyl)benzonitrile
CID 176917318
2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 171783031
4-(aminomethyl)-2,6-bis(trifluoromethyl)benzonitrile
CID 134623563
2-(2-bromoprop-2-enylsulfanyl)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 52727902
4-(2,5-dihydroxy-4,4-dimethylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 162516191
2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 55843810
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 55481697
6-(difluoromethyl)-2-iodo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 130077456
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 55402738
methyl 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 4778337

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-4-(2-iodoethyl)-3H-pyrazole-5-carbonitrile?
The IUPAC name of 2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-4-(2-iodoethyl)-3H-pyrazole-5-carbonitrile (CID 174306840) is 2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-4-(2-iodoethyl)-3H-pyrazole-5-carbonitrile.
What is the SMILES notation for 2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-4-(2-iodoethyl)-3H-pyrazole-5-carbonitrile?
The canonical SMILES for 2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-4-(2-iodoethyl)-3H-pyrazole-5-carbonitrile is COC(c1cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c1)C1(CCI)C(C#N)=NN(c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2)C1O.
What is the InChIKey of 2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-4-(2-iodoethyl)-3H-pyrazole-5-carbonitrile?
The InChIKey is NFXMRMIINLOSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F12IN5O2/c1-46-20(11-4-15(23(27,28)29)13(8-40)16(5-11)24(30,31)32)22(2-3-39)19(10-42)43-44(21(22)45)12-6-17(25(33,34)35)14(9-41)18(7-12)26(36,37)38/h4-7,20-21,45H,2-3H2,1H3.
What are the key properties of 2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-4-(2-iodoethyl)-3H-pyrazole-5-carbonitrile?
2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-4-(2-iodoethyl)-3H-pyrazole-5-carbonitrile has a molecular weight of 783.31 g/mol, XLogP of 7.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-hydroxy-4-(2-iodoethyl)-3H-pyrazole-5-carbonitrile is sourced from PubChem (CID 174306840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).