[5-[(2-chloro-4-methoxyphenoxy)methyl]pyrazolidin-3-yl]-[3-(methoxymethyl)piperidin-1-yl]methanone

C19H28ClN3O4 — CID 74809872

IUPAC[5-[(2-chloro-4-methoxyphenoxy)methyl]pyrazolidin-3-yl]-[3-(methoxymethyl)piperidin-1-yl]methanone
SMILESCOCC1CCCN(C(=O)C2CC(COc3ccc(OC)cc3Cl)NN2)C1
InChIInChI=1S/C19H28ClN3O4/c1-25-11-13-4-3-7-23(10-13)19(24)17-8-14(21-22-17)12-27-18-6-5-15(26-2)9-16(18)20/h5-6,9,13-14,17,21-22H,3-4,7-8,10-12H2,1-2H3
InChIKeyBAZQHBMSCNUFOL-UHFFFAOYSA-N
MW397.90 g/mol
LogP1.85
Rot. Bonds7

About [5-[(2-chloro-4-methoxyphenoxy)methyl]pyrazolidin-3-yl]-[3-(methoxymethyl)piperidin-1-yl]methanone

[5-[(2-chloro-4-methoxyphenoxy)methyl]pyrazolidin-3-yl]-[3-(methoxymethyl)piperidin-1-yl]methanone (PubChem CID 74809872) has the molecular formula C19H28ClN3O4 and a molecular weight of 397.90 g/mol. Its IUPAC name is [5-[(2-chloro-4-methoxyphenoxy)methyl]pyrazolidin-3-yl]-[3-(methoxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(2-chloro-4-methoxyphenoxy)methyl]pyrazolidin-3-yl]-[3-(methoxymethyl)piperidin-1-yl]methanone
PubChem CID74809872
Molecular FormulaC19H28ClN3O4
Molecular Weight397.90 g/mol
Exact Mass397.18
IUPAC Name[5-[(2-chloro-4-methoxyphenoxy)methyl]pyrazolidin-3-yl]-[3-(methoxymethyl)piperidin-1-yl]methanone
SMILESCOCC1CCCN(C(=O)C2CC(COc3ccc(OC)cc3Cl)NN2)C1
InChIInChI=1S/C19H28ClN3O4/c1-25-11-13-4-3-7-23(10-13)19(24)17-8-14(21-22-17)12-27-18-6-5-15(26-2)9-16(18)20/h5-6,9,13-14,17,21-22H,3-4,7-8,10-12H2,1-2H3
InChIKeyBAZQHBMSCNUFOL-UHFFFAOYSA-N
XLogP1.85
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-chloro-4-methoxyphenoxy)methyl]pyrazolidin-3-yl]-[3-(methoxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [5-[(2-chloro-4-methoxyphenoxy)methyl]pyrazolidin-3-yl]-[3-(methoxymethyl)piperidin-1-yl]methanone (CID 74809872) is [5-[(2-chloro-4-methoxyphenoxy)methyl]pyrazolidin-3-yl]-[3-(methoxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-[(2-chloro-4-methoxyphenoxy)methyl]pyrazolidin-3-yl]-[3-(methoxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [5-[(2-chloro-4-methoxyphenoxy)methyl]pyrazolidin-3-yl]-[3-(methoxymethyl)piperidin-1-yl]methanone is COCC1CCCN(C(=O)C2CC(COc3ccc(OC)cc3Cl)NN2)C1.
What is the InChIKey of [5-[(2-chloro-4-methoxyphenoxy)methyl]pyrazolidin-3-yl]-[3-(methoxymethyl)piperidin-1-yl]methanone?
The InChIKey is BAZQHBMSCNUFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O4/c1-25-11-13-4-3-7-23(10-13)19(24)17-8-14(21-22-17)12-27-18-6-5-15(26-2)9-16(18)20/h5-6,9,13-14,17,21-22H,3-4,7-8,10-12H2,1-2H3.
What are the key properties of [5-[(2-chloro-4-methoxyphenoxy)methyl]pyrazolidin-3-yl]-[3-(methoxymethyl)piperidin-1-yl]methanone?
[5-[(2-chloro-4-methoxyphenoxy)methyl]pyrazolidin-3-yl]-[3-(methoxymethyl)piperidin-1-yl]methanone has a molecular weight of 397.90 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chloro-4-methoxyphenoxy)methyl]pyrazolidin-3-yl]-[3-(methoxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 74809872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).