4-bromo-N-(3,3-dimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide

C12H20BrN3O — CID 17020586

IUPAC4-bromo-N-(3,3-dimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1c(Br)c(C(=O)NC(C)C(C)(C)C)nn1C
InChIInChI=1S/C12H20BrN3O/c1-7-9(13)10(15-16(7)6)11(17)14-8(2)12(3,4)5/h8H,1-6H3,(H,14,17)
InChIKeyMSZVVZSNOQRICI-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.66
Rot. Bonds2

About 4-bromo-N-(3,3-dimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide

4-bromo-N-(3,3-dimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 17020586) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 4-bromo-N-(3,3-dimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3,3-dimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide
PubChem CID17020586
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name4-bromo-N-(3,3-dimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1c(Br)c(C(=O)NC(C)C(C)(C)C)nn1C
InChIInChI=1S/C12H20BrN3O/c1-7-9(13)10(15-16(7)6)11(17)14-8(2)12(3,4)5/h8H,1-6H3,(H,14,17)
InChIKeyMSZVVZSNOQRICI-UHFFFAOYSA-N
XLogP2.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 843437
WO2021250648, Example 11
CID 162396380
WO2021250648, Example 72
CID 162396437
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
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[(2S)-3,3-dimethylbutan-2-yl]acetamide
CID 51390307
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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3,3-dimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(3,3-dimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide (CID 17020586) is 4-bromo-N-(3,3-dimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(3,3-dimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(3,3-dimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide is Cc1c(Br)c(C(=O)NC(C)C(C)(C)C)nn1C.
What is the InChIKey of 4-bromo-N-(3,3-dimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is MSZVVZSNOQRICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-7-9(13)10(15-16(7)6)11(17)14-8(2)12(3,4)5/h8H,1-6H3,(H,14,17).
What are the key properties of 4-bromo-N-(3,3-dimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide?
4-bromo-N-(3,3-dimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 302.22 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3,3-dimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 17020586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).