[(3R)-3-(2-methanimidoylanilino)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

C18H23N5O — CID 145062606

IUPAC[(3R)-3-(2-methanimidoylanilino)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILES[H]/N=C/c1ccccc1N[C@@H]1CCN(C(=O)c2cc(C(C)C)[nH]n2)C1
InChIInChI=1S/C18H23N5O/c1-12(2)16-9-17(22-21-16)18(24)23-8-7-14(11-23)20-15-6-4-3-5-13(15)10-19/h3-6,9-10,12,14,19-20H,7-8,11H2,1-2H3,(H,21,22)/b19-10+/t14-/m1/s1
InChIKeyAYHRMCKPPMVXIS-LEBHLANCSA-N
MW325.42 g/mol
LogP2.86
Rot. Bonds5

About [(3R)-3-(2-methanimidoylanilino)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

[(3R)-3-(2-methanimidoylanilino)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 145062606) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is [(3R)-3-(2-methanimidoylanilino)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(2-methanimidoylanilino)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID145062606
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name[(3R)-3-(2-methanimidoylanilino)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILES[H]/N=C/c1ccccc1N[C@@H]1CCN(C(=O)c2cc(C(C)C)[nH]n2)C1
InChIInChI=1S/C18H23N5O/c1-12(2)16-9-17(22-21-16)18(24)23-8-7-14(11-23)20-15-6-4-3-5-13(15)10-19/h3-6,9-10,12,14,19-20H,7-8,11H2,1-2H3,(H,21,22)/b19-10+/t14-/m1/s1
InChIKeyAYHRMCKPPMVXIS-LEBHLANCSA-N
XLogP2.86
TPSA84.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-3-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]urea
CID 121271213
2-cyclohexyl-2-fluoro-N-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]acetamide
CID 166351832
2-propan-2-yloxy-N-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]benzamide
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N-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]-1H-indole-5-carboxamide
CID 121279593
1-methyl-N-[(3S)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
CID 121279422
3-methyl-N-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide
CID 121279749
(5-propan-2-yl-1H-pyrazol-3-yl)-[3-[(3,3,3-trifluoro-1-hydroxypropyl)amino]pyrrolidin-1-yl]methanone
CID 162575493
2,6-dimethyl-N-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]pyridine-4-carboxamide
CID 167924107
N-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]-2-propoxybenzamide
CID 121279565
1-cyano-N-[(3R)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
CID 121279425
[3-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 110900803
4,5-dimethyl-N-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 166351781

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(2-methanimidoylanilino)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(3R)-3-(2-methanimidoylanilino)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (CID 145062606) is [(3R)-3-(2-methanimidoylanilino)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(3R)-3-(2-methanimidoylanilino)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(3R)-3-(2-methanimidoylanilino)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is [H]/N=C/c1ccccc1N[C@@H]1CCN(C(=O)c2cc(C(C)C)[nH]n2)C1.
What is the InChIKey of [(3R)-3-(2-methanimidoylanilino)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is AYHRMCKPPMVXIS-LEBHLANCSA-N. The full InChI is InChI=1S/C18H23N5O/c1-12(2)16-9-17(22-21-16)18(24)23-8-7-14(11-23)20-15-6-4-3-5-13(15)10-19/h3-6,9-10,12,14,19-20H,7-8,11H2,1-2H3,(H,21,22)/b19-10+/t14-/m1/s1.
What are the key properties of [(3R)-3-(2-methanimidoylanilino)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
[(3R)-3-(2-methanimidoylanilino)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 325.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(2-methanimidoylanilino)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 145062606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).