ethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate

C25H33N3O3 — CID 69363944

IUPACethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
SMILESC=Cc1ccc(-n2cc(C(=O)OCC)c(N(C(=O)C3CCC(C)CC3)C(C)C)n2)cc1
InChIInChI=1S/C25H33N3O3/c1-6-19-10-14-21(15-11-19)27-16-22(25(30)31-7-2)23(26-27)28(17(3)4)24(29)20-12-8-18(5)9-13-20/h6,10-11,14-18,20H,1,7-9,12-13H2,2-5H3
InChIKeySLFICMNFMUBLST-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.26
Rot. Bonds7

About ethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate

ethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate (PubChem CID 69363944) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is ethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
PubChem CID69363944
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Nameethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
SMILESC=Cc1ccc(-n2cc(C(=O)OCC)c(N(C(=O)C3CCC(C)CC3)C(C)C)n2)cc1
InChIInChI=1S/C25H33N3O3/c1-6-19-10-14-21(15-11-19)27-16-22(25(30)31-7-2)23(26-27)28(17(3)4)24(29)20-12-8-18(5)9-13-20/h6,10-11,14-18,20H,1,7-9,12-13H2,2-5H3
InChIKeySLFICMNFMUBLST-UHFFFAOYSA-N
XLogP5.26
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate
CID 69363419
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 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]pyrazole-4-carboxylic acid
CID 11524103
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-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate
CID 69365829
[1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
CID 69364006
ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
CID 69363810
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylic acid
CID 69363158
1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 69399295

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate (CID 69363944) is ethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate is C=Cc1ccc(-n2cc(C(=O)OCC)c(N(C(=O)C3CCC(C)CC3)C(C)C)n2)cc1.
What is the InChIKey of ethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate?
The InChIKey is SLFICMNFMUBLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-6-19-10-14-21(15-11-19)27-16-22(25(30)31-7-2)23(26-27)28(17(3)4)24(29)20-12-8-18(5)9-13-20/h6,10-11,14-18,20H,1,7-9,12-13H2,2-5H3.
What are the key properties of ethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate?
ethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate has a molecular weight of 423.56 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate is sourced from PubChem (CID 69363944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).