(4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methanone

C15H23BrN4O — CID 154805469

IUPAC(4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methanone
SMILESCCc1[nH]nc(C(=O)N2CCC3(CCCN3C)CC2)c1Br
InChIInChI=1S/C15H23BrN4O/c1-3-11-12(16)13(18-17-11)14(21)20-9-6-15(7-10-20)5-4-8-19(15)2/h3-10H2,1-2H3,(H,17,18)
InChIKeyMHAKHAITPLKKGQ-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.43
Rot. Bonds2

About (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methanone

(4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methanone (PubChem CID 154805469) has the molecular formula C15H23BrN4O and a molecular weight of 355.28 g/mol. Its IUPAC name is (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name(4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methanone
PubChem CID154805469
Molecular FormulaC15H23BrN4O
Molecular Weight355.28 g/mol
Exact Mass354.11
IUPAC Name(4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methanone
SMILESCCc1[nH]nc(C(=O)N2CCC3(CCCN3C)CC2)c1Br
InChIInChI=1S/C15H23BrN4O/c1-3-11-12(16)13(18-17-11)14(21)20-9-6-15(7-10-20)5-4-8-19(15)2/h3-10H2,1-2H3,(H,17,18)
InChIKeyMHAKHAITPLKKGQ-UHFFFAOYSA-N
XLogP2.43
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methanone (CID 154805469) is (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methanone is CCc1[nH]nc(C(=O)N2CCC3(CCCN3C)CC2)c1Br.
What is the InChIKey of (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methanone?
The InChIKey is MHAKHAITPLKKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O/c1-3-11-12(16)13(18-17-11)14(21)20-9-6-15(7-10-20)5-4-8-19(15)2/h3-10H2,1-2H3,(H,17,18).
What are the key properties of (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methanone?
(4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methanone has a molecular weight of 355.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-ethyl-1H-pyrazol-3-yl)-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 154805469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).