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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Related Compounds

2-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-1-propan-2-ylguanidine
CID 120672125
2-[(1-methyl-5-oxo-2-phenylpyrrolidin-3-yl)methyl]-1-propan-2-ylguanidine
CID 110018170
N-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]spiro[2.5]octane-6-carboxamide
CID 138036168
N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(propan-2-ylamino)pyridine-3-carboxamide
CID 128967348
(2S)-N-[[(2R,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(2-fluorophenyl)propanamide
CID 129323788
N-[[(2S,3R)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]-5-fluoropyridine-3-carboxamide
CID 138036174
N-[[(2R,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methyl]-3-methylbutanamide
CID 128966523
1-cyclopentyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine
CID 120728101
1-cyclopropyl-2-[[(2R,3S)-2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-methyl-5-oxopyrrolidin-3-yl]methyl]guanidine
CID 122082683
(2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide
CID 124864432
2-[[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-1-propan-2-ylguanidine
CID 122099176
1-tert-butyl-4-[5-(cyclopentylmethyl)-1,3,4-oxadiazol-2-yl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 167983220

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).