[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone

C23H25N5O — CID 145005525

IUPAC[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
SMILES[H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CCN(C(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H25N5O/c1-16-2-4-18(5-3-16)23(29)28-9-8-17(15-28)12-25-22-7-6-19(10-20(22)11-24)21-13-26-27-14-21/h2-7,10-11,13-14,17,24-25H,8-9,12,15H2,1H3,(H,26,27)/b24-11+
InChIKeyCMOZCHLOWOONDP-BHGWPJFGSA-N
MW387.49 g/mol
LogP3.96
Rot. Bonds6

About [3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone

[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone (PubChem CID 145005525) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is [3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
PubChem CID145005525
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
SMILES[H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CCN(C(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H25N5O/c1-16-2-4-18(5-3-16)23(29)28-9-8-17(15-28)12-25-22-7-6-19(10-20(22)11-24)21-13-26-27-14-21/h2-7,10-11,13-14,17,24-25H,8-9,12,15H2,1H3,(H,26,27)/b24-11+
InChIKeyCMOZCHLOWOONDP-BHGWPJFGSA-N
XLogP3.96
TPSA84.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.96
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

ethane;(2-fluorophenyl)-[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]methanone
CID 145005392
[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 145005401
2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline
CID 145005534
1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 145005470
phenyl-[3-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118354970
phenyl-[3-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118674511
3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline
CID 145005537
[2-[[1-(3-fluorobenzoyl)-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
CID 145005498
4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-methanimidoyl-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]aniline
CID 145005544
[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-[4-(1H-pyrazol-4-yl)phenyl]methanone
CID 166278548
[4-(methylaminomethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 63250783
(4-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63264042

Frequently Asked Questions

What is the IUPAC name of [3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone (CID 145005525) is [3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone is [H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CCN(C(=O)c2ccc(C)cc2)C1.
What is the InChIKey of [3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is CMOZCHLOWOONDP-BHGWPJFGSA-N. The full InChI is InChI=1S/C23H25N5O/c1-16-2-4-18(5-3-16)23(29)28-9-8-17(15-28)12-25-22-7-6-19(10-20(22)11-24)21-13-26-27-14-21/h2-7,10-11,13-14,17,24-25H,8-9,12,15H2,1H3,(H,26,27)/b24-11+.
What are the key properties of [3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone?
[3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 387.49 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 145005525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).