methyl 4-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate

C13H13ClF3N5O3 — CID 19268071

IUPACmethyl 4-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)c(C(=O)OC)n1
InChIInChI=1S/C13H13ClF3N5O3/c1-4-22-5-6(8(20-22)12(24)25-3)18-11(23)9-7(14)10(13(15,16)17)21(2)19-9/h5H,4H2,1-3H3,(H,18,23)
InChIKeySXUVEEXTPKQVEV-UHFFFAOYSA-N
MW379.73 g/mol
LogP2.35
Rot. Bonds4

About methyl 4-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate

methyl 4-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19268071) has the molecular formula C13H13ClF3N5O3 and a molecular weight of 379.73 g/mol. Its IUPAC name is methyl 4-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
PubChem CID19268071
Molecular FormulaC13H13ClF3N5O3
Molecular Weight379.73 g/mol
Exact Mass379.07
IUPAC Namemethyl 4-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)c(C(=O)OC)n1
InChIInChI=1S/C13H13ClF3N5O3/c1-4-22-5-6(8(20-22)12(24)25-3)18-11(23)9-7(14)10(13(15,16)17)21(2)19-9/h5H,4H2,1-3H3,(H,18,23)
InChIKeySXUVEEXTPKQVEV-UHFFFAOYSA-N
XLogP2.35
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.73
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-1-ethylpyrazole-3-carboxylate
CID 19263773
methyl 1-ethyl-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pyrazole-3-carboxylate
CID 19281718
methyl 1-ethyl-4-[(1-ethyl-3-methylpyrazole-4-carbonyl)amino]pyrazole-3-carboxylate
CID 19474420
methyl 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate
CID 19480542
4-chloro-N-ethyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268098
methyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19532027
propan-2-yl 4-[[3-chloro-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19404435
4-chloro-N-[5-[(1,5-dimethylpyrazol-4-yl)carbamoyl]-1-ethylpyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268106
methyl 4-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-1,5-dimethylpyrazole-3-carboxylate
CID 95748175
methyl 1-ethyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazole-3-carboxylate
CID 19522014
4-chloro-N-(2,3-dimethylphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267839
4-chloro-N-(2-fluoro-5-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267924

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate (CID 19268071) is methyl 4-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)c(C(=O)OC)n1.
What is the InChIKey of methyl 4-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is SXUVEEXTPKQVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N5O3/c1-4-22-5-6(8(20-22)12(24)25-3)18-11(23)9-7(14)10(13(15,16)17)21(2)19-9/h5H,4H2,1-3H3,(H,18,23).
What are the key properties of methyl 4-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
methyl 4-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 379.73 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19268071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).