2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine;hydroiodide

C17H31IN6O — CID 120672124

IUPAC2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(N)=N/C[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1.I
InChIInChI=1S/C17H30N6O.HI/c1-11(2)21-16(18)19-8-12-7-14(24)23(17(3,4)5)15(12)13-9-20-22(6)10-13;/h9-12,15H,7-8H2,1-6H3,(H3,18,19,21);1H/t12-,15+;/m0./s1
InChIKeyOJGBZTONQNMQMT-SBKWZQTDSA-N
MW462.38 g/mol
LogP2.04
Rot. Bonds4

About 2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine;hydroiodide

2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine;hydroiodide (PubChem CID 120672124) has the molecular formula C17H31IN6O and a molecular weight of 462.38 g/mol. Its IUPAC name is 2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine;hydroiodide
PubChem CID120672124
Molecular FormulaC17H31IN6O
Molecular Weight462.38 g/mol
Exact Mass462.16
IUPAC Name2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(N)=N/C[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1.I
InChIInChI=1S/C17H30N6O.HI/c1-11(2)21-16(18)19-8-12-7-14(24)23(17(3,4)5)15(12)13-9-20-22(6)10-13;/h9-12,15H,7-8H2,1-6H3,(H3,18,19,21);1H/t12-,15+;/m0./s1
InChIKeyOJGBZTONQNMQMT-SBKWZQTDSA-N
XLogP2.04
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine;hydroiodide (CID 120672124) is 2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine;hydroiodide is CC(C)N/C(N)=N/C[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1.I.
What is the InChIKey of 2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine;hydroiodide?
The InChIKey is OJGBZTONQNMQMT-SBKWZQTDSA-N. The full InChI is InChI=1S/C17H30N6O.HI/c1-11(2)21-16(18)19-8-12-7-14(24)23(17(3,4)5)15(12)13-9-20-22(6)10-13;/h9-12,15H,7-8H2,1-6H3,(H3,18,19,21);1H/t12-,15+;/m0./s1.
What are the key properties of 2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine;hydroiodide?
2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 120672124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).