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

C22H29F2N3O2 — CID 24819317

IUPAC[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
SMILESCCn1nc(C(C)C)cc1C(=O)N1CCCC(CO)(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C22H29F2N3O2/c1-4-27-20(11-19(25-27)15(2)3)21(29)26-9-5-8-22(13-26,14-28)12-16-6-7-17(23)10-18(16)24/h6-7,10-11,15,28H,4-5,8-9,12-14H2,1-3H3
InChIKeyRGSHHXBHDHEQRH-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.76
Rot. Bonds6

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

[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone (PubChem CID 24819317) has the molecular formula C22H29F2N3O2 and a molecular weight of 405.49 g/mol. Its IUPAC name is [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
PubChem CID24819317
Molecular FormulaC22H29F2N3O2
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
SMILESCCn1nc(C(C)C)cc1C(=O)N1CCCC(CO)(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C22H29F2N3O2/c1-4-27-20(11-19(25-27)15(2)3)21(29)26-9-5-8-22(13-26,14-28)12-16-6-7-17(23)10-18(16)24/h6-7,10-11,15,28H,4-5,8-9,12-14H2,1-3H3
InChIKeyRGSHHXBHDHEQRH-UHFFFAOYSA-N
XLogP3.76
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.76
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
2-[4-(1-tert-Butyl-5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24810973
2-[4-(1,5-Dimethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24812461
ethyl 3-(2-methylbenzyl)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinecarboxylate
CID 16190792
{3-(2,4-difluorobenzyl)-1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanol
CID 24794275
{3-(2,4-difluorobenzyl)-1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}methanol
CID 45180338
[4-(Hydroxymethyl)piperidin-1-yl]-(1-methyl-3-naphthalen-1-ylpyrazol-5-yl)methanone
CID 137652480
5-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide
CID 162668533
3-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide
CID 16189090
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

Frequently Asked Questions

What is the IUPAC name of [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone?
The IUPAC name of [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone (CID 24819317) is [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone.
What is the SMILES notation for [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone?
The canonical SMILES for [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone is CCn1nc(C(C)C)cc1C(=O)N1CCCC(CO)(Cc2ccc(F)cc2F)C1.
What is the InChIKey of [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone?
The InChIKey is RGSHHXBHDHEQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N3O2/c1-4-27-20(11-19(25-27)15(2)3)21(29)26-9-5-8-22(13-26,14-28)12-16-6-7-17(23)10-18(16)24/h6-7,10-11,15,28H,4-5,8-9,12-14H2,1-3H3.
What are the key properties of [3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone?
[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone has a molecular weight of 405.49 g/mol, XLogP of 3.76, 6 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-ethyl-3-propan-2-ylpyrazol-5-yl)methanone is sourced from PubChem (CID 24819317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).