methyl 2-[(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-2-methylpropanoate

C12H18BrN3O3 — CID 3685299

IUPACmethyl 2-[(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-2-methylpropanoate
SMILESCCn1nc(C)c(Br)c1C(=O)NC(C)(C)C(=O)OC
InChIInChI=1S/C12H18BrN3O3/c1-6-16-9(8(13)7(2)15-16)10(17)14-12(3,4)11(18)19-5/h6H2,1-5H3,(H,14,17)
InChIKeyTXICSCCKXWDUKW-UHFFFAOYSA-N
MW332.20 g/mol
LogP1.66
Rot. Bonds4

About methyl 2-[(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-2-methylpropanoate

methyl 2-[(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-2-methylpropanoate (PubChem CID 3685299) has the molecular formula C12H18BrN3O3 and a molecular weight of 332.20 g/mol. Its IUPAC name is methyl 2-[(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-2-methylpropanoate
PubChem CID3685299
Molecular FormulaC12H18BrN3O3
Molecular Weight332.20 g/mol
Exact Mass331.05
IUPAC Namemethyl 2-[(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-2-methylpropanoate
SMILESCCn1nc(C)c(Br)c1C(=O)NC(C)(C)C(=O)OC
InChIInChI=1S/C12H18BrN3O3/c1-6-16-9(8(13)7(2)15-16)10(17)14-12(3,4)11(18)19-5/h6H2,1-5H3,(H,14,17)
InChIKeyTXICSCCKXWDUKW-UHFFFAOYSA-N
XLogP1.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Bromo-1,3-dimethyl-N~5~-(1-methyl-2-morpholinoethyl)-1H-pyrazole-5-carboxamide
CID 4770997
4-bromo-1,5-dimethyl-N,N-di(propan-2-yl)-1H-pyrazole-3-carboxamide
CID 4768378
4-bromo-N-tert-butyl-1,3-dimethylpyrazole-5-carboxamide
CID 15766811
4-bromo-1,3-dimethyl-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-5-carboxamide
CID 19575485
4-bromo-N-cyclopropyl-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 19577803
4-bromo-1,5-dimethyl-N-(propan-2-yl)-1H-pyrazole-3-carboxamide
CID 19578021
4-bromo-1,5-dimethyl-N-[(3R)-oxan-3-yl]pyrazole-3-carboxamide
CID 136589319
4-bromo-N-(4-hydroxy-2,3,3-trimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide
CID 138008933
4-Bromo-1,5-dimethylpyrazol-3-yl morpholin-4-yl ketone
CID 19579891
4-bromo-1-methyl-N-[1-(morpholin-4-yl)propan-2-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4772447
4-bromo-1-methyl-N-(3-morpholin-4-ylpropyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268205
4-bromo-N-(2-hydroxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268208

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-2-methylpropanoate (CID 3685299) is methyl 2-[(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-2-methylpropanoate is CCn1nc(C)c(Br)c1C(=O)NC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2-[(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-2-methylpropanoate?
The InChIKey is TXICSCCKXWDUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O3/c1-6-16-9(8(13)7(2)15-16)10(17)14-12(3,4)11(18)19-5/h6H2,1-5H3,(H,14,17).
What are the key properties of methyl 2-[(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-2-methylpropanoate?
methyl 2-[(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-2-methylpropanoate has a molecular weight of 332.20 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-2-methylpropanoate is sourced from PubChem (CID 3685299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).