benzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate

C26H22F6N4O4 — CID 139043468

IUPACbenzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)n[nH]c1C(F)(F)F.Cc1c(C(=O)OCc2ccccc2)n[nH]c1C(F)(F)F
InChIInChI=1S/2C13H11F3N2O2/c2*1-8-10(17-18-11(8)13(14,15)16)12(19)20-7-9-5-3-2-4-6-9/h2*2-6H,7H2,1H3,(H,17,18)
InChIKeyPUTMMCJSDLMZNK-UHFFFAOYSA-N
MW568.47 g/mol
LogP6.19
Rot. Bonds6

About benzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate

benzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate (PubChem CID 139043468) has the molecular formula C26H22F6N4O4 and a molecular weight of 568.47 g/mol. Its IUPAC name is benzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
PubChem CID139043468
Molecular FormulaC26H22F6N4O4
Molecular Weight568.47 g/mol
Exact Mass568.15
IUPAC Namebenzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)n[nH]c1C(F)(F)F.Cc1c(C(=O)OCc2ccccc2)n[nH]c1C(F)(F)F
InChIInChI=1S/2C13H11F3N2O2/c2*1-8-10(17-18-11(8)13(14,15)16)12(19)20-7-9-5-3-2-4-6-9/h2*2-6H,7H2,1H3,(H,17,18)
InChIKeyPUTMMCJSDLMZNK-UHFFFAOYSA-N
XLogP6.19
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.47
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate
CID 142503574
benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 56930138
benzyl 3-chloro-5,6-difluoro-4-methylpyridine-2-carboxylate
CID 146489593
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
dibenzyl 5-methyltriazole-2,4-dicarboxylate
CID 134511510
benzyl 4,5-bis(ethenyl)-6-methylpyridazine-3-carboxylate
CID 134553199
benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 3459191
benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate
CID 126639292
dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
CID 170190396
benzyl benzoate
CID 2345
benzyl 5-methyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazole-3-carboxylate
CID 15729101

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate?
The IUPAC name of benzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate (CID 139043468) is benzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for benzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for benzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate is Cc1c(C(=O)OCc2ccccc2)n[nH]c1C(F)(F)F.Cc1c(C(=O)OCc2ccccc2)n[nH]c1C(F)(F)F.
What is the InChIKey of benzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate?
The InChIKey is PUTMMCJSDLMZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H11F3N2O2/c2*1-8-10(17-18-11(8)13(14,15)16)12(19)20-7-9-5-3-2-4-6-9/h2*2-6H,7H2,1H3,(H,17,18).
What are the key properties of benzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate?
benzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate has a molecular weight of 568.47 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 139043468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).