1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]piperidin-1-yl]-3-phenylpropan-1-one

C25H29N5O — CID 145005470

IUPAC1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILES[H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C25H29N5O/c26-15-22-14-21(23-17-28-29-18-23)7-8-24(22)27-16-20-10-12-30(13-11-20)25(31)9-6-19-4-2-1-3-5-19/h1-5,7-8,14-15,17-18,20,26-27H,6,9-13,16H2,(H,28,29)/b26-15+
InChIKeyMFDCYGXDONXMRE-CVKSISIWSA-N
MW415.54 g/mol
LogP4.36
Rot. Bonds8

About 1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]piperidin-1-yl]-3-phenylpropan-1-one

1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 145005470) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID145005470
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILES[H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CCN(C(=O)CCc2ccccc2)CC1
InChIInChI=1S/C25H29N5O/c26-15-22-14-21(23-17-28-29-18-23)7-8-24(22)27-16-20-10-12-30(13-11-20)25(31)9-6-19-4-2-1-3-5-19/h1-5,7-8,14-15,17-18,20,26-27H,6,9-13,16H2,(H,28,29)/b26-15+
InChIKeyMFDCYGXDONXMRE-CVKSISIWSA-N
XLogP4.36
TPSA84.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.36
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
[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
1-[4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 118354885
[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]-2-methylpyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 145005401
[2-[[(5R)-1-[3-(3-cyanophenyl)propanoyl]-5-methylpyrrolidin-3-yl]methylamino]-5-(1H-pyrazol-4-yl)phenyl]methylideneazanium
CID 145005484
3-(4-fluorophenyl)-1-[4-[[5-(1H-pyrazol-4-yl)-2,3-dihydroindol-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 123580966
3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline
CID 145005537
cyclohexyl-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]methanone;2-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]ethanone;phenyl-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]methanone;3-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)indazol-1-yl]methyl]azepan-1-yl]propan-1-one
CID 158611608
1-[4-[2-(5-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 67753529
3-phenyl-1-[4-[2-(triazol-2-yl)ethyl]piperidin-1-yl]propan-1-one
CID 67619627
4-phenyl-1-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidin-1-yl]butan-1-one
CID 118676614

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]piperidin-1-yl]-3-phenylpropan-1-one (CID 145005470) is 1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]piperidin-1-yl]-3-phenylpropan-1-one is [H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CCN(C(=O)CCc2ccccc2)CC1.
What is the InChIKey of 1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is MFDCYGXDONXMRE-CVKSISIWSA-N. The full InChI is InChI=1S/C25H29N5O/c26-15-22-14-21(23-17-28-29-18-23)7-8-24(22)27-16-20-10-12-30(13-11-20)25(31)9-6-19-4-2-1-3-5-19/h1-5,7-8,14-15,17-18,20,26-27H,6,9-13,16H2,(H,28,29)/b26-15+.
What are the key properties of 1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]piperidin-1-yl]-3-phenylpropan-1-one?
1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 415.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-methanimidoyl-4-(1H-pyrazol-4-yl)anilino]methyl]piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 145005470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).