ethyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylate

C15H25N3O2 — CID 83089059

IUPACethyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NCc2cn(C)nc2C)CC1
InChIInChI=1S/C15H25N3O2/c1-4-20-15(19)12-5-7-14(8-6-12)16-9-13-10-18(3)17-11(13)2/h10,12,14,16H,4-9H2,1-3H3
InChIKeyCWHNRCBJYQNNCU-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.94
Rot. Bonds5

About ethyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylate

ethyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylate (PubChem CID 83089059) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylate
PubChem CID83089059
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Nameethyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NCc2cn(C)nc2C)CC1
InChIInChI=1S/C15H25N3O2/c1-4-20-15(19)12-5-7-14(8-6-12)16-9-13-10-18(3)17-11(13)2/h10,12,14,16H,4-9H2,1-3H3
InChIKeyCWHNRCBJYQNNCU-UHFFFAOYSA-N
XLogP1.94
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]piperidine-1-carboxylate
CID 103851562
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methylcycloheptan-1-amine
CID 112668528
ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate
CID 60934439
ethyl 4-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]cyclohexane-1-carboxylate
CID 64829987
ethyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanoate
CID 83089230
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-methylcyclobutan-1-amine
CID 115768120
ethyl 2-[(1,3-dimethylpyrazol-4-yl)methylamino]acetate
CID 83088889
ethyl 4-[(5-methyl-1H-imidazol-4-yl)methylamino]cyclohexane-1-carboxylate
CID 55114741
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine
CID 112705229
ethyl 4-[(5-hydroxy-2-pyridinyl)methylamino]cyclohexane-1-carboxylate
CID 79781511
ethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate
CID 79419998
N-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-amine
CID 112668644

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylate (CID 83089059) is ethyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NCc2cn(C)nc2C)CC1.
What is the InChIKey of ethyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylate?
The InChIKey is CWHNRCBJYQNNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-4-20-15(19)12-5-7-14(8-6-12)16-9-13-10-18(3)17-11(13)2/h10,12,14,16H,4-9H2,1-3H3.
What are the key properties of ethyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylate?
ethyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 83089059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).