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

C13H22BrN3O2 — CID 138008933

IUPAC4-bromo-N-(4-hydroxy-2,3,3-trimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1c(Br)c(C(=O)NC(C)(C)C(C)(C)CO)nn1C
InChIInChI=1S/C13H22BrN3O2/c1-8-9(14)10(16-17(8)6)11(19)15-13(4,5)12(2,3)7-18/h18H,7H2,1-6H3,(H,15,19)
InChIKeyRSKDRHIQRCILKJ-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.02
Rot. Bonds4

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

4-bromo-N-(4-hydroxy-2,3,3-trimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 138008933) has the molecular formula C13H22BrN3O2 and a molecular weight of 332.24 g/mol. Its IUPAC name is 4-bromo-N-(4-hydroxy-2,3,3-trimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(4-hydroxy-2,3,3-trimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide
PubChem CID138008933
Molecular FormulaC13H22BrN3O2
Molecular Weight332.24 g/mol
Exact Mass331.09
IUPAC Name4-bromo-N-(4-hydroxy-2,3,3-trimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1c(Br)c(C(=O)NC(C)(C)C(C)(C)CO)nn1C
InChIInChI=1S/C13H22BrN3O2/c1-8-9(14)10(16-17(8)6)11(19)15-13(4,5)12(2,3)7-18/h18H,7H2,1-6H3,(H,15,19)
InChIKeyRSKDRHIQRCILKJ-UHFFFAOYSA-N
XLogP2.02
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide
CID 162673253
4-bromo-N-tert-butyl-1,3-dimethylpyrazole-5-carboxamide
CID 15766811
4-bromo-N-(2-hydroxyethyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268208
Methyl 2-[(4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-2-methylpropanoate
CID 3685299
4-bromo-1-ethyl-N-(3-ethylpent-1-yn-3-yl)-3-methylpyrazole-5-carboxamide
CID 3853544
4-bromo-N-(3,3-dimethylbutan-2-yl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
CID 17020582
4-bromo-N-(3,3-dimethylbutan-2-yl)-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 17020586
4-bromo-N-hexyl-1,5-dimethylpyrazole-3-carboxamide
CID 19266121
4-bromo-N-(2-hydroxyethyl)-1,5-dimethylpyrazole-3-carboxamide
CID 19266167
4-bromo-1,5-dimethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19266169
4-bromo-1,5-dimethyl-N-propylpyrazole-3-carboxamide
CID 19266200
4-bromo-N-butan-2-yl-1,5-dimethylpyrazole-3-carboxamide
CID 19266203

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-hydroxy-2,3,3-trimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(4-hydroxy-2,3,3-trimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide (CID 138008933) is 4-bromo-N-(4-hydroxy-2,3,3-trimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(4-hydroxy-2,3,3-trimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(4-hydroxy-2,3,3-trimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide is Cc1c(Br)c(C(=O)NC(C)(C)C(C)(C)CO)nn1C.
What is the InChIKey of 4-bromo-N-(4-hydroxy-2,3,3-trimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is RSKDRHIQRCILKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2/c1-8-9(14)10(16-17(8)6)11(19)15-13(4,5)12(2,3)7-18/h18H,7H2,1-6H3,(H,15,19).
What are the key properties of 4-bromo-N-(4-hydroxy-2,3,3-trimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide?
4-bromo-N-(4-hydroxy-2,3,3-trimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 332.24 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-hydroxy-2,3,3-trimethylbutan-2-yl)-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 138008933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).