3-[4-(dimethylamino)phenyl]-1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one

C25H31N5O — CID 110218110

IUPAC3-[4-(dimethylamino)phenyl]-1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
SMILESCc1cnccc1-c1cn[nH]c1C1CCCCN1C(=O)CCc1ccc(N(C)C)cc1
InChIInChI=1S/C25H31N5O/c1-18-16-26-14-13-21(18)22-17-27-28-25(22)23-6-4-5-15-30(23)24(31)12-9-19-7-10-20(11-8-19)29(2)3/h7-8,10-11,13-14,16-17,23H,4-6,9,12,15H2,1-3H3,(H,27,28)
InChIKeyLUAODVHMKOTLDP-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.53
Rot. Bonds6

About 3-[4-(dimethylamino)phenyl]-1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one

3-[4-(dimethylamino)phenyl]-1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 110218110) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
PubChem CID110218110
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name3-[4-(dimethylamino)phenyl]-1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
SMILESCc1cnccc1-c1cn[nH]c1C1CCCCN1C(=O)CCc1ccc(N(C)C)cc1
InChIInChI=1S/C25H31N5O/c1-18-16-26-14-13-21(18)22-17-27-28-25(22)23-6-4-5-15-30(23)24(31)12-9-19-7-10-20(11-8-19)29(2)3/h7-8,10-11,13-14,16-17,23H,4-6,9,12,15H2,1-3H3,(H,27,28)
InChIKeyLUAODVHMKOTLDP-UHFFFAOYSA-N
XLogP4.53
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(azepan-1-yl)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 92563449
1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 110218048
2-(2-methoxyphenyl)-1-[(2S)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 92563469
3-(4-fluorophenyl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 125022280
1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 92553793
2-(4-fluorophenyl)sulfonyl-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 92563455
(2-methoxy-3-methylphenyl)-[(2S)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 92561339
2-(2-methoxy-4-methylphenoxy)-1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92556328
3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 110218288
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 92588318
2-(4-methylphenyl)-1-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 92557663
2-(4-methylphenyl)-1-[(2R)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]ethanone
CID 92557662

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one (CID 110218110) is 3-[4-(dimethylamino)phenyl]-1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one is Cc1cnccc1-c1cn[nH]c1C1CCCCN1C(=O)CCc1ccc(N(C)C)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is LUAODVHMKOTLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-18-16-26-14-13-21(18)22-17-27-28-25(22)23-6-4-5-15-30(23)24(31)12-9-19-7-10-20(11-8-19)29(2)3/h7-8,10-11,13-14,16-17,23H,4-6,9,12,15H2,1-3H3,(H,27,28).
What are the key properties of 3-[4-(dimethylamino)phenyl]-1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
3-[4-(dimethylamino)phenyl]-1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 417.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-1-[2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110218110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).