3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrazol-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one

C24H33N3O4 — CID 133084116

IUPAC3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrazol-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESCOc1ccc(-c2ccn(CCC(=O)N3C[C@@H](C)O[C@H](C)C3)n2)cc1OC1CCCC1
InChIInChI=1S/C24H33N3O4/c1-17-15-26(16-18(2)30-17)24(28)11-13-27-12-10-21(25-27)19-8-9-22(29-3)23(14-19)31-20-6-4-5-7-20/h8-10,12,14,17-18,20H,4-7,11,13,15-16H2,1-3H3/t17-,18-/m1/s1
InChIKeyLHNCPVPBFABTSP-QZTJIDSGSA-N
MW427.55 g/mol
LogP3.91
Rot. Bonds7

About 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrazol-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one

3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrazol-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one (PubChem CID 133084116) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrazol-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrazol-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
PubChem CID133084116
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrazol-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
SMILESCOc1ccc(-c2ccn(CCC(=O)N3C[C@@H](C)O[C@H](C)C3)n2)cc1OC1CCCC1
InChIInChI=1S/C24H33N3O4/c1-17-15-26(16-18(2)30-17)24(28)11-13-27-12-10-21(25-27)19-8-9-22(29-3)23(14-19)31-20-6-4-5-7-20/h8-10,12,14,17-18,20H,4-7,11,13,15-16H2,1-3H3/t17-,18-/m1/s1
InChIKeyLHNCPVPBFABTSP-QZTJIDSGSA-N
XLogP3.91
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrazol-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The IUPAC name of 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrazol-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one (CID 133084116) is 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrazol-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrazol-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The canonical SMILES for 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrazol-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one is COc1ccc(-c2ccn(CCC(=O)N3C[C@@H](C)O[C@H](C)C3)n2)cc1OC1CCCC1.
What is the InChIKey of 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrazol-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
The InChIKey is LHNCPVPBFABTSP-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-17-15-26(16-18(2)30-17)24(28)11-13-27-12-10-21(25-27)19-8-9-22(29-3)23(14-19)31-20-6-4-5-7-20/h8-10,12,14,17-18,20H,4-7,11,13,15-16H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrazol-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one?
3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrazol-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one has a molecular weight of 427.55 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrazol-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 133084116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).