[3-[4-[2-[[(Z)-ethylideneamino]-methylamino]propyl]-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

C22H32N6O — CID 172989510

IUPAC[3-[4-[2-[[(Z)-ethylideneamino]-methylamino]propyl]-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESC/C=N\N(C)C(C)Cc1ccnc(C2CCN(C(=O)c3cc(C(C)C)[nH]n3)C2)c1
InChIInChI=1S/C22H32N6O/c1-6-24-27(5)16(4)11-17-7-9-23-20(12-17)18-8-10-28(14-18)22(29)21-13-19(15(2)3)25-26-21/h6-7,9,12-13,15-16,18H,8,10-11,14H2,1-5H3,(H,25,26)/b24-6-
InChIKeyCDHLQTQHNTUZIB-UMDHDWCXSA-N
MW396.54 g/mol
LogP3.43
Rot. Bonds7

About [3-[4-[2-[[(Z)-ethylideneamino]-methylamino]propyl]-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

[3-[4-[2-[[(Z)-ethylideneamino]-methylamino]propyl]-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 172989510) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is [3-[4-[2-[[(Z)-ethylideneamino]-methylamino]propyl]-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[4-[2-[[(Z)-ethylideneamino]-methylamino]propyl]-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID172989510
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name[3-[4-[2-[[(Z)-ethylideneamino]-methylamino]propyl]-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESC/C=N\N(C)C(C)Cc1ccnc(C2CCN(C(=O)c3cc(C(C)C)[nH]n3)C2)c1
InChIInChI=1S/C22H32N6O/c1-6-24-27(5)16(4)11-17-7-9-23-20(12-17)18-8-10-28(14-18)22(29)21-13-19(15(2)3)25-26-21/h6-7,9,12-13,15-16,18H,8,10-11,14H2,1-5H3,(H,25,26)/b24-6-
InChIKeyCDHLQTQHNTUZIB-UMDHDWCXSA-N
XLogP3.43
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[[(Z)-ethylideneamino]-methylamino]propyl]-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [3-[4-[2-[[(Z)-ethylideneamino]-methylamino]propyl]-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (CID 172989510) is [3-[4-[2-[[(Z)-ethylideneamino]-methylamino]propyl]-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [3-[4-[2-[[(Z)-ethylideneamino]-methylamino]propyl]-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [3-[4-[2-[[(Z)-ethylideneamino]-methylamino]propyl]-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is C/C=N\N(C)C(C)Cc1ccnc(C2CCN(C(=O)c3cc(C(C)C)[nH]n3)C2)c1.
What is the InChIKey of [3-[4-[2-[[(Z)-ethylideneamino]-methylamino]propyl]-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is CDHLQTQHNTUZIB-UMDHDWCXSA-N. The full InChI is InChI=1S/C22H32N6O/c1-6-24-27(5)16(4)11-17-7-9-23-20(12-17)18-8-10-28(14-18)22(29)21-13-19(15(2)3)25-26-21/h6-7,9,12-13,15-16,18H,8,10-11,14H2,1-5H3,(H,25,26)/b24-6-.
What are the key properties of [3-[4-[2-[[(Z)-ethylideneamino]-methylamino]propyl]-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
[3-[4-[2-[[(Z)-ethylideneamino]-methylamino]propyl]-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 396.54 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[[(Z)-ethylideneamino]-methylamino]propyl]-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 172989510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).