ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate

C29H49N3O4Si — CID 69363810

IUPACethyl 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2=CCC(O[Si](C)(C)C(C)(C)C)CC2)nc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C29H49N3O4Si/c1-10-35-28(34)25-19-31(23-15-17-24(18-16-23)36-37(8,9)29(5,6)7)30-26(25)32(20(2)3)27(33)22-13-11-21(4)12-14-22/h15,19-22,24H,10-14,16-18H2,1-9H3
InChIKeyRLKZKVLOUVCSIF-UHFFFAOYSA-N
MW531.81 g/mol
LogP7.04
Rot. Bonds8

About ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate

ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate (PubChem CID 69363810) has the molecular formula C29H49N3O4Si and a molecular weight of 531.81 g/mol. Its IUPAC name is ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
PubChem CID69363810
Molecular FormulaC29H49N3O4Si
Molecular Weight531.81 g/mol
Exact Mass531.35
IUPAC Nameethyl 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C2=CCC(O[Si](C)(C)C(C)(C)C)CC2)nc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C29H49N3O4Si/c1-10-35-28(34)25-19-31(23-15-17-24(18-16-23)36-37(8,9)29(5,6)7)30-26(25)32(20(2)3)27(33)22-13-11-21(4)12-14-22/h15,19-22,24H,10-14,16-18H2,1-9H3
InChIKeyRLKZKVLOUVCSIF-UHFFFAOYSA-N
XLogP7.04
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.81
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 69365267
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylate
CID 69364067
ethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
CID 69363944
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate
CID 69365829
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate
CID 69363419
ethyl 1-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
CID 143433502
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate
CID 71198712
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(7-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylate
CID 71198581
[1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
CID 69364006
5-[4-[4-acetyl-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-1-yl]phenyl]pyridine-2-carboxamide
CID 143433555
3-[(4-methylcyclohexanecarbonyl)-(1-methylsulfonylpiperidin-4-yl)amino]-1-(4-methylcyclohexen-1-yl)pyrazole-4-carboxylic acid
CID 11706125
[1-(3,5-dimethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
CID 69362798

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate (CID 69363810) is ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate is CCOC(=O)c1cn(C2=CCC(O[Si](C)(C)C(C)(C)C)CC2)nc1N(C(=O)C1CCC(C)CC1)C(C)C.
What is the InChIKey of ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate?
The InChIKey is RLKZKVLOUVCSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O4Si/c1-10-35-28(34)25-19-31(23-15-17-24(18-16-23)36-37(8,9)29(5,6)7)30-26(25)32(20(2)3)27(33)22-13-11-21(4)12-14-22/h15,19-22,24H,10-14,16-18H2,1-9H3.
What are the key properties of ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate?
ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate has a molecular weight of 531.81 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate is sourced from PubChem (CID 69363810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).