ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate

C27H33N3O3S — CID 69365829

IUPACethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(-c3ccccc3)s2)nc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C27H33N3O3S/c1-5-33-27(32)22-17-29(24-16-15-23(34-24)20-9-7-6-8-10-20)28-25(22)30(18(2)3)26(31)21-13-11-19(4)12-14-21/h6-10,15-19,21H,5,11-14H2,1-4H3
InChIKeyJGPOZNGQAJVUGF-UHFFFAOYSA-N
MW479.65 g/mol
LogP6.35
Rot. Bonds7

About ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate

ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate (PubChem CID 69365829) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate
PubChem CID69365829
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Nameethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(-c3ccccc3)s2)nc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C27H33N3O3S/c1-5-33-27(32)22-17-29(24-16-15-23(34-24)20-9-7-6-8-10-20)28-25(22)30(18(2)3)26(31)21-13-11-19(4)12-14-21/h6-10,15-19,21H,5,11-14H2,1-4H3
InChIKeyJGPOZNGQAJVUGF-UHFFFAOYSA-N
XLogP6.35
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate
CID 69363419
ethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
CID 69363944
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 69365267
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate
CID 71198712
ethyl 1-[6-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
CID 143433502
ethyl 1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
CID 69363810
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
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylic acid
CID 69363158
4-methyl-N-(2-methyl-5-phenylthiophen-3-yl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 70834124
1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 69399295
[1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazol-4-yl] hydrogen carbonate
CID 69364006

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate (CID 69365829) is ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(-c3ccccc3)s2)nc1N(C(=O)C1CCC(C)CC1)C(C)C.
What is the InChIKey of ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate?
The InChIKey is JGPOZNGQAJVUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-5-33-27(32)22-17-29(24-16-15-23(34-24)20-9-7-6-8-10-20)28-25(22)30(18(2)3)26(31)21-13-11-19(4)12-14-21/h6-10,15-19,21H,5,11-14H2,1-4H3.
What are the key properties of ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate?
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate has a molecular weight of 479.65 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(5-phenylthiophen-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 69365829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).