4-(4-bromo-2-methylpentan-2-yl)-1-methylpyrazole

C10H17BrN2 — CID 64717917

IUPAC4-(4-bromo-2-methylpentan-2-yl)-1-methylpyrazole
SMILESCC(Br)CC(C)(C)c1cnn(C)c1
InChIInChI=1S/C10H17BrN2/c1-8(11)5-10(2,3)9-6-12-13(4)7-9/h6-8H,5H2,1-4H3
InChIKeyXZPWCPJWZIBWQD-UHFFFAOYSA-N
MW245.16 g/mol
LogP2.87
Rot. Bonds3

About 4-(4-bromo-2-methylpentan-2-yl)-1-methylpyrazole

4-(4-bromo-2-methylpentan-2-yl)-1-methylpyrazole (PubChem CID 64717917) has the molecular formula C10H17BrN2 and a molecular weight of 245.16 g/mol. Its IUPAC name is 4-(4-bromo-2-methylpentan-2-yl)-1-methylpyrazole.

Molecular Properties

Compound Name4-(4-bromo-2-methylpentan-2-yl)-1-methylpyrazole
PubChem CID64717917
Molecular FormulaC10H17BrN2
Molecular Weight245.16 g/mol
Exact Mass244.06
IUPAC Name4-(4-bromo-2-methylpentan-2-yl)-1-methylpyrazole
SMILESCC(Br)CC(C)(C)c1cnn(C)c1
InChIInChI=1S/C10H17BrN2/c1-8(11)5-10(2,3)9-6-12-13(4)7-9/h6-8H,5H2,1-4H3
InChIKeyXZPWCPJWZIBWQD-UHFFFAOYSA-N
XLogP2.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromo-2-methylpentan-2-yl)-1-propylpyrazole
CID 64716215
2,6-dimethyl-4-(1-methylpyrazol-4-yl)heptan-4-ol
CID 114865466
5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-methylpyrazole
CID 114665602
2-(1-methylpyrazol-4-yl)-1-(propan-2-ylamino)propan-2-ol
CID 66039398
4-tert-butyl-1-[2-methyl-2-(1-methylpyrazol-4-yl)propyl]pyridin-1-ium
CID 170215612
(2S)-1-amino-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 95396406
ethane;1-methyl-4-(trifluoromethyl)pyrazole
CID 145172818
5-(4-bromo-2-methylpentan-2-yl)-4-chloro-1-propylpyrazole
CID 114665595
1-methoxy-N-[2-(1-methylpyrazol-4-yl)propan-2-yl]propan-2-amine
CID 115920642
1-(methylamino)-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 66036984
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2,2,4-trimethylpentyl)urea
CID 111927147
2-hydroxy-2-(1-methylpyrazol-4-yl)propanoic acid
CID 82412575

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylpentan-2-yl)-1-methylpyrazole?
The IUPAC name of 4-(4-bromo-2-methylpentan-2-yl)-1-methylpyrazole (CID 64717917) is 4-(4-bromo-2-methylpentan-2-yl)-1-methylpyrazole.
What is the SMILES notation for 4-(4-bromo-2-methylpentan-2-yl)-1-methylpyrazole?
The canonical SMILES for 4-(4-bromo-2-methylpentan-2-yl)-1-methylpyrazole is CC(Br)CC(C)(C)c1cnn(C)c1.
What is the InChIKey of 4-(4-bromo-2-methylpentan-2-yl)-1-methylpyrazole?
The InChIKey is XZPWCPJWZIBWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2/c1-8(11)5-10(2,3)9-6-12-13(4)7-9/h6-8H,5H2,1-4H3.
What are the key properties of 4-(4-bromo-2-methylpentan-2-yl)-1-methylpyrazole?
4-(4-bromo-2-methylpentan-2-yl)-1-methylpyrazole has a molecular weight of 245.16 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylpentan-2-yl)-1-methylpyrazole is sourced from PubChem (CID 64717917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).