2,5-dihydropyrrol-1-yl-[5-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone

C16H24N4O — CID 97388940

IUPAC2,5-dihydropyrrol-1-yl-[5-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
SMILESCC(C)CCN1CCc2[nH]nc(C(=O)N3CC=CC3)c2C1
InChIInChI=1S/C16H24N4O/c1-12(2)5-9-19-10-6-14-13(11-19)15(18-17-14)16(21)20-7-3-4-8-20/h3-4,12H,5-11H2,1-2H3,(H,17,18)
InChIKeyNTMFHHFVDMILHH-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.83
Rot. Bonds4

About 2,5-dihydropyrrol-1-yl-[5-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone

2,5-dihydropyrrol-1-yl-[5-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone (PubChem CID 97388940) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 2,5-dihydropyrrol-1-yl-[5-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone.

Molecular Properties

Compound Name2,5-dihydropyrrol-1-yl-[5-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
PubChem CID97388940
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name2,5-dihydropyrrol-1-yl-[5-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone
SMILESCC(C)CCN1CCc2[nH]nc(C(=O)N3CC=CC3)c2C1
InChIInChI=1S/C16H24N4O/c1-12(2)5-9-19-10-6-14-13(11-19)15(18-17-14)16(21)20-7-3-4-8-20/h3-4,12H,5-11H2,1-2H3,(H,17,18)
InChIKeyNTMFHHFVDMILHH-UHFFFAOYSA-N
XLogP1.83
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydropyrrol-1-yl-[5-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?
The IUPAC name of 2,5-dihydropyrrol-1-yl-[5-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone (CID 97388940) is 2,5-dihydropyrrol-1-yl-[5-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone.
What is the SMILES notation for 2,5-dihydropyrrol-1-yl-[5-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?
The canonical SMILES for 2,5-dihydropyrrol-1-yl-[5-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone is CC(C)CCN1CCc2[nH]nc(C(=O)N3CC=CC3)c2C1.
What is the InChIKey of 2,5-dihydropyrrol-1-yl-[5-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?
The InChIKey is NTMFHHFVDMILHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-12(2)5-9-19-10-6-14-13(11-19)15(18-17-14)16(21)20-7-3-4-8-20/h3-4,12H,5-11H2,1-2H3,(H,17,18).
What are the key properties of 2,5-dihydropyrrol-1-yl-[5-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone?
2,5-dihydropyrrol-1-yl-[5-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone has a molecular weight of 288.39 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydropyrrol-1-yl-[5-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]methanone is sourced from PubChem (CID 97388940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).