9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

C15H23N5O2 — CID 56758602

IUPAC9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1n[nH]c(C)c1CC(=O)N1CCC2(CC1)NCCNC2=O
InChIInChI=1S/C15H23N5O2/c1-10-12(11(2)19-18-10)9-13(21)20-7-3-15(4-8-20)14(22)16-5-6-17-15/h17H,3-9H2,1-2H3,(H,16,22)(H,18,19)
InChIKeyPFTHANFNLWJQOB-UHFFFAOYSA-N
MW305.38 g/mol
LogP-0.35
Rot. Bonds2

About 9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 56758602) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID56758602
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCc1n[nH]c(C)c1CC(=O)N1CCC2(CC1)NCCNC2=O
InChIInChI=1S/C15H23N5O2/c1-10-12(11(2)19-18-10)9-13(21)20-7-3-15(4-8-20)14(22)16-5-6-17-15/h17H,3-9H2,1-2H3,(H,16,22)(H,18,19)
InChIKeyPFTHANFNLWJQOB-UHFFFAOYSA-N
XLogP-0.35
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one (CID 56758602) is 9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one is Cc1n[nH]c(C)c1CC(=O)N1CCC2(CC1)NCCNC2=O.
What is the InChIKey of 9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is PFTHANFNLWJQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-10-12(11(2)19-18-10)9-13(21)20-7-3-15(4-8-20)14(22)16-5-6-17-15/h17H,3-9H2,1-2H3,(H,16,22)(H,18,19).
What are the key properties of 9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 305.38 g/mol, XLogP of -0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 56758602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).