1-[3-(1-propan-2-yl-4H-pyrazol-1-ium-4-yl)cyclobutyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one

C23H31N8O+ — CID 146676231

IUPAC1-[3-(1-propan-2-yl-4H-pyrazol-1-ium-4-yl)cyclobutyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
SMILESCC(C)n1cnnc1-c1cccc(N2CCN(C3CC(C4C=N[N+](C(C)C)=C4)C3)C2=O)n1
InChIInChI=1S/C23H31N8O/c1-15(2)30-14-24-27-22(30)20-6-5-7-21(26-20)29-9-8-28(23(29)32)19-10-17(11-19)18-12-25-31(13-18)16(3)4/h5-7,12-19H,8-11H2,1-4H3/q+1
InChIKeySPWOZOISCOTIMV-UHFFFAOYSA-N
MW435.56 g/mol
LogP3.05
Rot. Bonds6

About 1-[3-(1-propan-2-yl-4H-pyrazol-1-ium-4-yl)cyclobutyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one

1-[3-(1-propan-2-yl-4H-pyrazol-1-ium-4-yl)cyclobutyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one (PubChem CID 146676231) has the molecular formula C23H31N8O+ and a molecular weight of 435.56 g/mol. Its IUPAC name is 1-[3-(1-propan-2-yl-4H-pyrazol-1-ium-4-yl)cyclobutyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[3-(1-propan-2-yl-4H-pyrazol-1-ium-4-yl)cyclobutyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
PubChem CID146676231
Molecular FormulaC23H31N8O+
Molecular Weight435.56 g/mol
Exact Mass435.26
IUPAC Name1-[3-(1-propan-2-yl-4H-pyrazol-1-ium-4-yl)cyclobutyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one
SMILESCC(C)n1cnnc1-c1cccc(N2CCN(C3CC(C4C=N[N+](C(C)C)=C4)C3)C2=O)n1
InChIInChI=1S/C23H31N8O/c1-15(2)30-14-24-27-22(30)20-6-5-7-21(26-20)29-9-8-28(23(29)32)19-10-17(11-19)18-12-25-31(13-18)16(3)4/h5-7,12-19H,8-11H2,1-4H3/q+1
InChIKeySPWOZOISCOTIMV-UHFFFAOYSA-N
XLogP3.05
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-propan-2-yl-4H-pyrazol-1-ium-4-yl)cyclobutyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one?
The IUPAC name of 1-[3-(1-propan-2-yl-4H-pyrazol-1-ium-4-yl)cyclobutyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one (CID 146676231) is 1-[3-(1-propan-2-yl-4H-pyrazol-1-ium-4-yl)cyclobutyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one.
What is the SMILES notation for 1-[3-(1-propan-2-yl-4H-pyrazol-1-ium-4-yl)cyclobutyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one?
The canonical SMILES for 1-[3-(1-propan-2-yl-4H-pyrazol-1-ium-4-yl)cyclobutyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one is CC(C)n1cnnc1-c1cccc(N2CCN(C3CC(C4C=N[N+](C(C)C)=C4)C3)C2=O)n1.
What is the InChIKey of 1-[3-(1-propan-2-yl-4H-pyrazol-1-ium-4-yl)cyclobutyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one?
The InChIKey is SPWOZOISCOTIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N8O/c1-15(2)30-14-24-27-22(30)20-6-5-7-21(26-20)29-9-8-28(23(29)32)19-10-17(11-19)18-12-25-31(13-18)16(3)4/h5-7,12-19H,8-11H2,1-4H3/q+1.
What are the key properties of 1-[3-(1-propan-2-yl-4H-pyrazol-1-ium-4-yl)cyclobutyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one?
1-[3-(1-propan-2-yl-4H-pyrazol-1-ium-4-yl)cyclobutyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one has a molecular weight of 435.56 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-propan-2-yl-4H-pyrazol-1-ium-4-yl)cyclobutyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-2-one is sourced from PubChem (CID 146676231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).