methyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate

C24H32ClN3O3 — CID 170359132

IUPACmethyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate
SMILESCOC(=O)C1CN(C2CCC(c3cc(C)n(C)n3)CC2)C(Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C24H32ClN3O3/c1-16-12-22(26-27(16)2)18-6-10-20(11-7-18)28-14-23(24(29)30-3)31-15-21(28)13-17-4-8-19(25)9-5-17/h4-5,8-9,12,18,20-21,23H,6-7,10-11,13-15H2,1-3H3
InChIKeyZJVXIBIHUHHKAH-UHFFFAOYSA-N
MW445.99 g/mol
LogP3.89
Rot. Bonds5

About methyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate

methyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate (PubChem CID 170359132) has the molecular formula C24H32ClN3O3 and a molecular weight of 445.99 g/mol. Its IUPAC name is methyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate
PubChem CID170359132
Molecular FormulaC24H32ClN3O3
Molecular Weight445.99 g/mol
Exact Mass445.21
IUPAC Namemethyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate
SMILESCOC(=O)C1CN(C2CCC(c3cc(C)n(C)n3)CC2)C(Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C24H32ClN3O3/c1-16-12-22(26-27(16)2)18-6-10-20(11-7-18)28-14-23(24(29)30-3)31-15-21(28)13-17-4-8-19(25)9-5-17/h4-5,8-9,12,18,20-21,23H,6-7,10-11,13-15H2,1-3H3
InChIKeyZJVXIBIHUHHKAH-UHFFFAOYSA-N
XLogP3.89
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.99
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-ethyl-5-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate
CID 169321114
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide
CID 169321127
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-ethylmorpholine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 170308675
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(5-fluoro-1-methylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylic acid
CID 169320981
[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholin-2-yl]methyl 2,2,2-trifluoroacetate
CID 170308659
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride
CID 170308623
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(5-methyl-1H-pyrazol-3-yl)morpholine;hydrochloride
CID 170308634
(2R,5S)-5-[(4-chlorophenyl)methyl]-N-(1,5-dimethylpyrazol-3-yl)-4-[4-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexyl]morpholine-2-carboxamide;hydrochloride
CID 169321123
(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 170308601
[(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-1-yl] 2,2,2-trifluoroacetate
CID 170308600
methyl (2R,5S)-5-[(4-bromophenyl)methyl]-4-[4-(1,5-dimethyl-4-propyl-1,2,4-triazol-4-ium-3-yl)cyclohexyl]morpholine-2-carboxylate
CID 170360517
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-ethyl-5-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
CID 169320974

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate?
The IUPAC name of methyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate (CID 170359132) is methyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate?
The canonical SMILES for methyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate is COC(=O)C1CN(C2CCC(c3cc(C)n(C)n3)CC2)C(Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of methyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate?
The InChIKey is ZJVXIBIHUHHKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O3/c1-16-12-22(26-27(16)2)18-6-10-20(11-7-18)28-14-23(24(29)30-3)31-15-21(28)13-17-4-8-19(25)9-5-17/h4-5,8-9,12,18,20-21,23H,6-7,10-11,13-15H2,1-3H3.
What are the key properties of methyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate?
methyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate has a molecular weight of 445.99 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carboxylate is sourced from PubChem (CID 170359132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).