N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide

C11H16BrN3O2 — CID 106301015

IUPACN-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2(CBr)CCOCC2)cn1
InChIInChI=1S/C11H16BrN3O2/c1-15-7-9(6-13-15)10(16)14-11(8-12)2-4-17-5-3-11/h6-7H,2-5,8H2,1H3,(H,14,16)
InChIKeyAZMYEVMZURUQCO-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.09
Rot. Bonds3

About N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide

N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 106301015) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide
PubChem CID106301015
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC2(CBr)CCOCC2)cn1
InChIInChI=1S/C11H16BrN3O2/c1-15-7-9(6-13-15)10(16)14-11(8-12)2-4-17-5-3-11/h6-7H,2-5,8H2,1H3,(H,14,16)
InChIKeyAZMYEVMZURUQCO-UHFFFAOYSA-N
XLogP1.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide
CID 106301059
N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide
CID 106300976
N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide
CID 106304741
N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide
CID 114170583
N-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide
CID 115364123
N-[4-(bromomethyl)oxan-4-yl]-4-(dimethylamino)benzamide
CID 106300880
N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 106304718
N-[4-(bromomethyl)oxan-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 106304691
N-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide
CID 106300887
3-bromo-N-[4-(bromomethyl)oxan-4-yl]thiophene-2-carboxamide
CID 106300923
4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 114171064
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide (CID 106301015) is N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC2(CBr)CCOCC2)cn1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is AZMYEVMZURUQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-15-7-9(6-13-15)10(16)14-11(8-12)2-4-17-5-3-11/h6-7H,2-5,8H2,1H3,(H,14,16).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide?
N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 302.17 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 106301015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).