[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-[3-(dihydroxymethyl)pyrazol-1-yl]methanone

C17H19Cl2N3O4 — CID 170014379

IUPAC[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-[3-(dihydroxymethyl)pyrazol-1-yl]methanone
SMILESO=C(N1CCC(OCc2cc(Cl)cc(Cl)c2)CC1)n1ccc(C(O)O)n1
InChIInChI=1S/C17H19Cl2N3O4/c18-12-7-11(8-13(19)9-12)10-26-14-1-4-21(5-2-14)17(25)22-6-3-15(20-22)16(23)24/h3,6-9,14,16,23-24H,1-2,4-5,10H2
InChIKeyQYZSHOQIXWFDAV-UHFFFAOYSA-N
MW400.26 g/mol
LogP2.82
Rot. Bonds4

About [4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-[3-(dihydroxymethyl)pyrazol-1-yl]methanone

[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-[3-(dihydroxymethyl)pyrazol-1-yl]methanone (PubChem CID 170014379) has the molecular formula C17H19Cl2N3O4 and a molecular weight of 400.26 g/mol. Its IUPAC name is [4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-[3-(dihydroxymethyl)pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-[3-(dihydroxymethyl)pyrazol-1-yl]methanone
PubChem CID170014379
Molecular FormulaC17H19Cl2N3O4
Molecular Weight400.26 g/mol
Exact Mass399.08
IUPAC Name[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-[3-(dihydroxymethyl)pyrazol-1-yl]methanone
SMILESO=C(N1CCC(OCc2cc(Cl)cc(Cl)c2)CC1)n1ccc(C(O)O)n1
InChIInChI=1S/C17H19Cl2N3O4/c18-12-7-11(8-13(19)9-12)10-26-14-1-4-21(5-2-14)17(25)22-6-3-15(20-22)16(23)24/h3,6-9,14,16,23-24H,1-2,4-5,10H2
InChIKeyQYZSHOQIXWFDAV-UHFFFAOYSA-N
XLogP2.82
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[1-[4-[(4-chloro-3-methylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone
CID 161319932
(2S)-2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]propan-1-one
CID 119339045
2-(cyclopropylmethylamino)-1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]ethanone;hydrochloride
CID 119810709
2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-2-phenylethanone
CID 119339061
2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-3-methylpentan-1-one
CID 119810716
4-(4-chlorophenyl)-1-(4-phenylmethoxypiperidin-1-yl)butan-1-one
CID 55773001
4-amino-1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]butan-1-one
CID 75513595
(3,5-dichlorophenyl)methyl 4-aminopiperidine-1-carboxylate;hydrochloride
CID 86722638
2-amino-1-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119339060
1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 175896749
(3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate
CID 155931753
2-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]oxyacetic acid
CID 63870230

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-[3-(dihydroxymethyl)pyrazol-1-yl]methanone?
The IUPAC name of [4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-[3-(dihydroxymethyl)pyrazol-1-yl]methanone (CID 170014379) is [4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-[3-(dihydroxymethyl)pyrazol-1-yl]methanone.
What is the SMILES notation for [4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-[3-(dihydroxymethyl)pyrazol-1-yl]methanone?
The canonical SMILES for [4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-[3-(dihydroxymethyl)pyrazol-1-yl]methanone is O=C(N1CCC(OCc2cc(Cl)cc(Cl)c2)CC1)n1ccc(C(O)O)n1.
What is the InChIKey of [4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-[3-(dihydroxymethyl)pyrazol-1-yl]methanone?
The InChIKey is QYZSHOQIXWFDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O4/c18-12-7-11(8-13(19)9-12)10-26-14-1-4-21(5-2-14)17(25)22-6-3-15(20-22)16(23)24/h3,6-9,14,16,23-24H,1-2,4-5,10H2.
What are the key properties of [4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-[3-(dihydroxymethyl)pyrazol-1-yl]methanone?
[4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-[3-(dihydroxymethyl)pyrazol-1-yl]methanone has a molecular weight of 400.26 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dichlorophenyl)methoxy]piperidin-1-yl]-[3-(dihydroxymethyl)pyrazol-1-yl]methanone is sourced from PubChem (CID 170014379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).