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

1-ethyl-N-[(3S)-1-hydroxy-3-methylpentan-3-yl]pyrazole-4-carboxamide
CID 97802800
1-[4-(Trifluoromethyl)oxan-4-yl]pyrazole-4-carboxamide
CID 175719674
1-(oxan-4-yl)-N-(2-sulfanylethyl)pyrazole-4-carboxamide
CID 177679661
1-(Oxan-4-yl)pyrazole-4-carboxamide
CID 68155807
1-(3-Methyloxan-4-yl)pyrazole-4-carboxamide
CID 164945745
1-[1-(Oxan-4-yl)ethyl]pyrazole-4-carboxamide
CID 175719653
N-(3-cyclohexyloxypropyl)-1-methylpyrazole-4-carboxamide
CID 8136428
1-ethyl-N-(3-methoxypropyl)pyrazole-4-carboxamide
CID 19281191
N-(3-ethoxypropyl)-1-ethylpyrazole-4-carboxamide
CID 19281192
N-(3-ethoxypropyl)-1-methylpyrazole-4-carboxamide
CID 19474725
1-tert-butyl-N-(oxolan-3-ylmethyl)pyrazole-4-carboxamide
CID 47055954
1-tert-butyl-N-[(4-carbamoyloxan-4-yl)methyl]pyrazole-4-carboxamide
CID 53512399

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).