methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate

C22H16ClF7N2O2 — CID 118070130

IUPACmethyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate
SMILESCOC(=O)c1cc(-c2cnn(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)c2)ccc1Cl
InChIInChI=1S/C22H16ClF7N2O2/c1-11-6-15(20(24,21(25,26)27)22(28,29)30)7-12(2)18(11)32-10-14(9-31-32)13-4-5-17(23)16(8-13)19(33)34-3/h4-10H,1-3H3
InChIKeyVTOMOWQXPFEOGB-UHFFFAOYSA-N
MW508.82 g/mol
LogP6.89
Rot. Bonds4

About methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate

methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate (PubChem CID 118070130) has the molecular formula C22H16ClF7N2O2 and a molecular weight of 508.82 g/mol. Its IUPAC name is methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate
PubChem CID118070130
Molecular FormulaC22H16ClF7N2O2
Molecular Weight508.82 g/mol
Exact Mass508.08
IUPAC Namemethyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate
SMILESCOC(=O)c1cc(-c2cnn(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)c2)ccc1Cl
InChIInChI=1S/C22H16ClF7N2O2/c1-11-6-15(20(24,21(25,26)27)22(28,29)30)7-12(2)18(11)32-10-14(9-31-32)13-4-5-17(23)16(8-13)19(33)34-3/h4-10H,1-3H3
InChIKeyVTOMOWQXPFEOGB-UHFFFAOYSA-N
XLogP6.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.82
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-chloro-2-[4-(2-chloro-4-nitro-phenyl)pyrazol-1-yl]benzoate
CID 506190
methyl 3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 740220
Ethyl 4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 12886942
Ethyl 1-(5-chloro-2-methylphenyl)-3-phenyl-1H-pyrazole-4-carboxylate
CID 24212701
[3-(4-Chlorophenyl)-1-phenylpyrazol-4-yl]methyl 2,5-dichlorobenzoate
CID 2524417
2-chloro-6-fluorobenzyl 4-(1H-pyrazol-1-yl)benzoate
CID 5298157
2-fluorobenzyl 2-chloro-5-(1H-pyrazol-1-yl)benzoate
CID 5300926
3-[1-(3-Chloro-4-fluorophenyl)pyrazol-4-yl]benzoic acid
CID 58156726
methyl 4-[(E)-4-methyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-en-2-yl]benzoate
CID 68156621
methyl 4-(4-methyl-1-(4-(4-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)pent-1-en-2-yl)benzoate
CID 68156624
methyl 4-[(Z)-4-methyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]pent-1-en-2-yl]benzoate
CID 68178604
Methyl 2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 68659336

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate (CID 118070130) is methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate is COC(=O)c1cc(-c2cnn(-c3c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3C)c2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate?
The InChIKey is VTOMOWQXPFEOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF7N2O2/c1-11-6-15(20(24,21(25,26)27)22(28,29)30)7-12(2)18(11)32-10-14(9-31-32)13-4-5-17(23)16(8-13)19(33)34-3/h4-10H,1-3H3.
What are the key properties of methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate?
methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate has a molecular weight of 508.82 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate is sourced from PubChem (CID 118070130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).