[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone

C24H27N5O — CID 145005401

IUPAC[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone
SMILES[H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CC(C)N(C(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C24H27N5O/c1-16-3-5-19(6-4-16)24(30)29-15-18(9-17(29)2)12-26-23-8-7-20(10-21(23)11-25)22-13-27-28-14-22/h3-8,10-11,13-14,17-18,25-26H,9,12,15H2,1-2H3,(H,27,28)/b25-11+
InChIKeyRCCOFEUIJPAVKV-OPEKNORGSA-N
MW401.51 g/mol
LogP4.35
Rot. Bonds6

About [4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone

[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone (PubChem CID 145005401) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is [4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone
PubChem CID145005401
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone
SMILES[H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CC(C)N(C(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C24H27N5O/c1-16-3-5-19(6-4-16)24(30)29-15-18(9-17(29)2)12-26-23-8-7-20(10-21(23)11-25)22-13-27-28-14-22/h3-8,10-11,13-14,17-18,25-26H,9,12,15H2,1-2H3,(H,27,28)/b25-11+
InChIKeyRCCOFEUIJPAVKV-OPEKNORGSA-N
XLogP4.35
TPSA84.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.35
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

[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 145005525
3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one
CID 145005451
[2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
CID 145005498
2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline
CID 145005534
ethane;(2-fluorophenyl)-[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]methanone
CID 145005392
1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 145005470
[2-[[(5R)-1-[3-(3-cyanophenyl)propanoyl]-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
CID 145005484
[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 118682966
(4-chlorophenyl)-[(2R)-2-methyl-4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118682264
3-(3-fluorophenyl)-1-[4-[[2-methanimidoyl-4-[(3E)-penta-1,3-dien-3-yl]anilino]methyl]-2-methylpyrrolidin-1-yl]propan-1-one
CID 145005407
[2-[[(5S)-1-(3-cyanophenyl)sulfanyl-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
CID 145005467
(4-fluorophenyl)-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118682755

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone (CID 145005401) is [4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone is [H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CC(C)N(C(=O)c2ccc(C)cc2)C1.
What is the InChIKey of [4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is RCCOFEUIJPAVKV-OPEKNORGSA-N. The full InChI is InChI=1S/C24H27N5O/c1-16-3-5-19(6-4-16)24(30)29-15-18(9-17(29)2)12-26-23-8-7-20(10-21(23)11-25)22-13-27-28-14-22/h3-8,10-11,13-14,17-18,25-26H,9,12,15H2,1-2H3,(H,27,28)/b25-11+.
What are the key properties of [4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone?
[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 401.51 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 145005401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).