[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone

C19H23F2N3O2 — CID 45180338

IUPAC[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)nn1C
InChIInChI=1S/C19H23F2N3O2/c1-13-8-17(22-23(13)2)18(26)24-7-3-6-19(11-24,12-25)10-14-4-5-15(20)9-16(14)21/h4-5,8-9,25H,3,6-7,10-12H2,1-2H3
InChIKeyXPJRPEZPYFXZRZ-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.46
Rot. Bonds4

About [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone

[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone (PubChem CID 45180338) has the molecular formula C19H23F2N3O2 and a molecular weight of 363.41 g/mol. Its IUPAC name is [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
PubChem CID45180338
Molecular FormulaC19H23F2N3O2
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)nn1C
InChIInChI=1S/C19H23F2N3O2/c1-13-8-17(22-23(13)2)18(26)24-7-3-6-19(11-24,12-25)10-14-4-5-15(20)9-16(14)21/h4-5,8-9,25H,3,6-7,10-12H2,1-2H3
InChIKeyXPJRPEZPYFXZRZ-UHFFFAOYSA-N
XLogP2.46
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-Tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-morpholin-4-ylmethanone
CID 2747308
TLX agonist 1
CID 2738508
2-[4-(1,5-Dimethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24812461
{3-(2,4-difluorobenzyl)-1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanol
CID 24794275
5-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide
CID 162668533
2-ethyl-N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N,5-dimethylpyrazole-3-carboxamide
CID 24791660
[1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(4-fluorobenzyl)-3-piperidinyl]methanol
CID 24816680
[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone
CID 24817847
ethyl 1-{[1-benzyl-3-(tert-butyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinecarboxylate
CID 2813190
ethyl 1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate
CID 16191133
ethyl 1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-[2-(trifluoromethyl)benzyl]piperidine-4-carboxylate
CID 16192152
[3-(Hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
CID 24793119

Frequently Asked Questions

What is the IUPAC name of [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone (CID 45180338) is [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3F)C2)nn1C.
What is the InChIKey of [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is XPJRPEZPYFXZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O2/c1-13-8-17(22-23(13)2)18(26)24-7-3-6-19(11-24,12-25)10-14-4-5-15(20)9-16(14)21/h4-5,8-9,25H,3,6-7,10-12H2,1-2H3.
What are the key properties of [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 363.41 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 45180338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).