methyl 4-(3-morpholin-4-yl-4-nitropyrazol-1-yl)cyclohexane-1-carboxylate

C15H22N4O5 — CID 146598694

IUPACmethyl 4-(3-morpholin-4-yl-4-nitropyrazol-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2cc([N+](=O)[O-])c(N3CCOCC3)n2)CC1
InChIInChI=1S/C15H22N4O5/c1-23-15(20)11-2-4-12(5-3-11)18-10-13(19(21)22)14(16-18)17-6-8-24-9-7-17/h10-12H,2-9H2,1H3
InChIKeyFBMALLJFISNBQO-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.53
Rot. Bonds4

About methyl 4-(3-morpholin-4-yl-4-nitropyrazol-1-yl)cyclohexane-1-carboxylate

methyl 4-(3-morpholin-4-yl-4-nitropyrazol-1-yl)cyclohexane-1-carboxylate (PubChem CID 146598694) has the molecular formula C15H22N4O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 4-(3-morpholin-4-yl-4-nitropyrazol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-morpholin-4-yl-4-nitropyrazol-1-yl)cyclohexane-1-carboxylate
PubChem CID146598694
Molecular FormulaC15H22N4O5
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC Namemethyl 4-(3-morpholin-4-yl-4-nitropyrazol-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2cc([N+](=O)[O-])c(N3CCOCC3)n2)CC1
InChIInChI=1S/C15H22N4O5/c1-23-15(20)11-2-4-12(5-3-11)18-10-13(19(21)22)14(16-18)17-6-8-24-9-7-17/h10-12H,2-9H2,1H3
InChIKeyFBMALLJFISNBQO-UHFFFAOYSA-N
XLogP1.53
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-3-carboxylate
CID 103080510
4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid
CID 90424390
3-iodo-4-nitro-1-(oxan-4-yl)pyrazole
CID 122684246
methyl 3-[3-(difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carboxylate
CID 175175462
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate
CID 103080492
1-[4-[3-(2-hydroxypropan-2-yl)-4-nitropyrazol-1-yl]cyclohexyl]ethanone
CID 170367480
ethyl 1-cyclopentyl-3-morpholin-4-ylpyrazole-4-carboxylate
CID 137355677
methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate
CID 69299969
methyl 4-[6-(difluoromethyl)indazol-2-yl]cyclohexane-1-carboxylate
CID 155437767
methyl 3-(5-methyl-4-nitropyrazol-1-yl)cyclobutane-1-carboxylate
CID 135374496
methyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
CID 67992187
methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 103594323

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-morpholin-4-yl-4-nitropyrazol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(3-morpholin-4-yl-4-nitropyrazol-1-yl)cyclohexane-1-carboxylate (CID 146598694) is methyl 4-(3-morpholin-4-yl-4-nitropyrazol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(3-morpholin-4-yl-4-nitropyrazol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(3-morpholin-4-yl-4-nitropyrazol-1-yl)cyclohexane-1-carboxylate is COC(=O)C1CCC(n2cc([N+](=O)[O-])c(N3CCOCC3)n2)CC1.
What is the InChIKey of methyl 4-(3-morpholin-4-yl-4-nitropyrazol-1-yl)cyclohexane-1-carboxylate?
The InChIKey is FBMALLJFISNBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O5/c1-23-15(20)11-2-4-12(5-3-11)18-10-13(19(21)22)14(16-18)17-6-8-24-9-7-17/h10-12H,2-9H2,1H3.
What are the key properties of methyl 4-(3-morpholin-4-yl-4-nitropyrazol-1-yl)cyclohexane-1-carboxylate?
methyl 4-(3-morpholin-4-yl-4-nitropyrazol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-morpholin-4-yl-4-nitropyrazol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 146598694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).