methyl 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate

C13H16BrN5O3 — CID 19480542

IUPACmethyl 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2c(Br)c(C)nn2C)c(C(=O)OC)n1
InChIInChI=1S/C13H16BrN5O3/c1-5-19-6-8(10(17-19)13(21)22-4)15-12(20)11-9(14)7(2)16-18(11)3/h6H,5H2,1-4H3,(H,15,20)
InChIKeyPFZVIAYWTXQLJN-UHFFFAOYSA-N
MW370.21 g/mol
LogP1.75
Rot. Bonds4

About methyl 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate

methyl 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19480542) has the molecular formula C13H16BrN5O3 and a molecular weight of 370.21 g/mol. Its IUPAC name is methyl 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate
PubChem CID19480542
Molecular FormulaC13H16BrN5O3
Molecular Weight370.21 g/mol
Exact Mass369.04
IUPAC Namemethyl 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2c(Br)c(C)nn2C)c(C(=O)OC)n1
InChIInChI=1S/C13H16BrN5O3/c1-5-19-6-8(10(17-19)13(21)22-4)15-12(20)11-9(14)7(2)16-18(11)3/h6H,5H2,1-4H3,(H,15,20)
InChIKeyPFZVIAYWTXQLJN-UHFFFAOYSA-N
XLogP1.75
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-ethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate
CID 4863063
methyl 4-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-1-ethylpyrazole-3-carboxylate
CID 19263773
methyl 4-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19268071
methyl 4-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19551888
methyl 4-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19517919
N-[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281731
methyl 4-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19557921
propan-2-yl 4-[3-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19404429
4-bromo-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480358
methyl 1-ethyl-4-[[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]amino]pyrazole-3-carboxylate
CID 19414239

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate (CID 19480542) is methyl 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)c2c(Br)c(C)nn2C)c(C(=O)OC)n1.
What is the InChIKey of methyl 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is PFZVIAYWTXQLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O3/c1-5-19-6-8(10(17-19)13(21)22-4)15-12(20)11-9(14)7(2)16-18(11)3/h6H,5H2,1-4H3,(H,15,20).
What are the key properties of methyl 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate?
methyl 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 370.21 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19480542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).