(4-bromo-5-methyl-1H-pyrazol-3-yl)-(4-methylazepan-1-yl)methanone

C12H18BrN3O — CID 56821937

IUPAC(4-bromo-5-methyl-1H-pyrazol-3-yl)-(4-methylazepan-1-yl)methanone
SMILESCc1[nH]nc(C(=O)N2CCCC(C)CC2)c1Br
InChIInChI=1S/C12H18BrN3O/c1-8-4-3-6-16(7-5-8)12(17)11-10(13)9(2)14-15-11/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyLMMDGSBVMRWBAS-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.74
Rot. Bonds1

About (4-bromo-5-methyl-1H-pyrazol-3-yl)-(4-methylazepan-1-yl)methanone

(4-bromo-5-methyl-1H-pyrazol-3-yl)-(4-methylazepan-1-yl)methanone (PubChem CID 56821937) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is (4-bromo-5-methyl-1H-pyrazol-3-yl)-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-5-methyl-1H-pyrazol-3-yl)-(4-methylazepan-1-yl)methanone
PubChem CID56821937
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name(4-bromo-5-methyl-1H-pyrazol-3-yl)-(4-methylazepan-1-yl)methanone
SMILESCc1[nH]nc(C(=O)N2CCCC(C)CC2)c1Br
InChIInChI=1S/C12H18BrN3O/c1-8-4-3-6-16(7-5-8)12(17)11-10(13)9(2)14-15-11/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyLMMDGSBVMRWBAS-UHFFFAOYSA-N
XLogP2.74
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-methyl-1H-pyrazol-3-yl)-(4-methylazepan-1-yl)methanone?
The IUPAC name of (4-bromo-5-methyl-1H-pyrazol-3-yl)-(4-methylazepan-1-yl)methanone (CID 56821937) is (4-bromo-5-methyl-1H-pyrazol-3-yl)-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for (4-bromo-5-methyl-1H-pyrazol-3-yl)-(4-methylazepan-1-yl)methanone?
The canonical SMILES for (4-bromo-5-methyl-1H-pyrazol-3-yl)-(4-methylazepan-1-yl)methanone is Cc1[nH]nc(C(=O)N2CCCC(C)CC2)c1Br.
What is the InChIKey of (4-bromo-5-methyl-1H-pyrazol-3-yl)-(4-methylazepan-1-yl)methanone?
The InChIKey is LMMDGSBVMRWBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-8-4-3-6-16(7-5-8)12(17)11-10(13)9(2)14-15-11/h8H,3-7H2,1-2H3,(H,14,15).
What are the key properties of (4-bromo-5-methyl-1H-pyrazol-3-yl)-(4-methylazepan-1-yl)methanone?
(4-bromo-5-methyl-1H-pyrazol-3-yl)-(4-methylazepan-1-yl)methanone has a molecular weight of 300.20 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-methyl-1H-pyrazol-3-yl)-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 56821937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).