methyl 4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate

C14H14ClF4N5O3 — CID 19526249

IUPACmethyl 4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)Cn2nc(C(F)F)c(Cl)c2C(F)F)c(C(=O)OC)n1
InChIInChI=1S/C14H14ClF4N5O3/c1-3-23-4-6(9(21-23)14(26)27-2)20-7(25)5-24-11(13(18)19)8(15)10(22-24)12(16)17/h4,12-13H,3,5H2,1-2H3,(H,20,25)
InChIKeyOOCNCNDDNFZCJO-UHFFFAOYSA-N
MW411.74 g/mol
LogP3.05
Rot. Bonds7

About methyl 4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate

methyl 4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19526249) has the molecular formula C14H14ClF4N5O3 and a molecular weight of 411.74 g/mol. Its IUPAC name is methyl 4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate
PubChem CID19526249
Molecular FormulaC14H14ClF4N5O3
Molecular Weight411.74 g/mol
Exact Mass411.07
IUPAC Namemethyl 4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)Cn2nc(C(F)F)c(Cl)c2C(F)F)c(C(=O)OC)n1
InChIInChI=1S/C14H14ClF4N5O3/c1-3-23-4-6(9(21-23)14(26)27-2)20-7(25)5-24-11(13(18)19)8(15)10(22-24)12(16)17/h4,12-13H,3,5H2,1-2H3,(H,20,25)
InChIKeyOOCNCNDDNFZCJO-UHFFFAOYSA-N
XLogP3.05
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.74
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate with MolForge

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Related Compounds

4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19526247
4-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19517614
methyl 4-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19520772
methyl 1-ethyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazole-3-carboxylate
CID 19522014
methyl 4-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19517919
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 19526063
4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19529203
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[2-(difluoromethoxy)-4-methylphenyl]acetamide
CID 19526148
methyl 1-ethyl-4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate
CID 19516093
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 19526083
propan-2-yl 4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404536
methyl 4-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19268071

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate (CID 19526249) is methyl 4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)Cn2nc(C(F)F)c(Cl)c2C(F)F)c(C(=O)OC)n1.
What is the InChIKey of methyl 4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is OOCNCNDDNFZCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF4N5O3/c1-3-23-4-6(9(21-23)14(26)27-2)20-7(25)5-24-11(13(18)19)8(15)10(22-24)12(16)17/h4,12-13H,3,5H2,1-2H3,(H,20,25).
What are the key properties of methyl 4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate?
methyl 4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 411.74 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19526249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).