1-[2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

C21H25ClN6O3 — CID 127250836

IUPAC1-[2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CCOC(c3cc(CCOc4ccc(Cl)cc4)[nH]n3)C2)n1
InChIInChI=1S/C21H25ClN6O3/c1-14-23-15(2)28(26-14)13-21(29)27-8-10-31-20(12-27)19-11-17(24-25-19)7-9-30-18-5-3-16(22)4-6-18/h3-6,11,20H,7-10,12-13H2,1-2H3,(H,24,25)
InChIKeyCNEGDSKXAPWUGU-UHFFFAOYSA-N
MW444.92 g/mol
LogP2.49
Rot. Bonds7

About 1-[2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

1-[2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (PubChem CID 127250836) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is 1-[2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
PubChem CID127250836
Molecular FormulaC21H25ClN6O3
Molecular Weight444.92 g/mol
Exact Mass444.17
IUPAC Name1-[2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CCOC(c3cc(CCOc4ccc(Cl)cc4)[nH]n3)C2)n1
InChIInChI=1S/C21H25ClN6O3/c1-14-23-15(2)28(26-14)13-21(29)27-8-10-31-20(12-27)19-11-17(24-25-19)7-9-30-18-5-3-16(22)4-6-18/h3-6,11,20H,7-10,12-13H2,1-2H3,(H,24,25)
InChIKeyCNEGDSKXAPWUGU-UHFFFAOYSA-N
XLogP2.49
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 127250885
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
CID 110261465
(6-amino-3-pyridinyl)-[(2R)-2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]methanone
CID 125004502
[2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-pyridin-3-ylmethanone
CID 127252255
[2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 127250848
(2S)-2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholine
CID 124945699
1-[(2S)-2-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]ethanone
CID 124941015
(2R)-2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-4-[(2-methylpyrazol-3-yl)methyl]morpholine
CID 125021223
(1,3-dimethylpyrazol-4-yl)-[(2R)-2-[5-(2-phenoxyethyl)-1H-pyrazol-3-yl]morpholin-4-yl]methanone
CID 124960266
1-[3-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 110261379
2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-4-(1H-imidazol-2-ylmethyl)morpholine
CID 127250858
[2-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 127250799

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (CID 127250836) is 1-[2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is Cc1nc(C)n(CC(=O)N2CCOC(c3cc(CCOc4ccc(Cl)cc4)[nH]n3)C2)n1.
What is the InChIKey of 1-[2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The InChIKey is CNEGDSKXAPWUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-14-23-15(2)28(26-14)13-21(29)27-8-10-31-20(12-27)19-11-17(24-25-19)7-9-30-18-5-3-16(22)4-6-18/h3-6,11,20H,7-10,12-13H2,1-2H3,(H,24,25).
What are the key properties of 1-[2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
1-[2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone has a molecular weight of 444.92 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[2-(4-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholin-4-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 127250836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).