About ethane;[3-[3-[[1-(4-methylcyclohexyl)pyrazole-4-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate;N-methylpropan-2-amine
ethane;[3-[3-[[1-(4-methylcyclohexyl)pyrazole-4-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate;N-methylpropan-2-amine (PubChem CID 166117885) has the molecular formula C26H44N6O3
and a molecular weight of 488.68 g/mol. Its IUPAC name is ethane;[3-[3-[[1-(4-methylcyclohexyl)pyrazole-4-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate;N-methylpropan-2-amine.
Molecular Properties
| Compound Name | ethane;[3-[3-[[1-(4-methylcyclohexyl)pyrazole-4-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate;N-methylpropan-2-amine |
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| PubChem CID | 166117885 |
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| Molecular Formula | C26H44N6O3 |
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| Molecular Weight | 488.68 g/mol |
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| Exact Mass | 488.35 |
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| IUPAC Name | ethane;[3-[3-[[1-(4-methylcyclohexyl)pyrazole-4-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate;N-methylpropan-2-amine |
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| SMILES | CC.CC1CCC(n2cc(C(=O)Nc3cc(C4CCC(OC=O)C4)[nH]n3)cn2)CC1.CNC(C)C |
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| InChI | InChI=1S/C20H27N5O3.C4H11N.C2H6/c1-13-2-5-16(6-3-13)25-11-15(10-21-25)20(27)22-19-9-18(23-24-19)14-4-7-17(8-14)28-12-26;1-4(2)5-3;1-2/h9-14,16-17H,2-8H2,1H3,(H2,22,23,24,27);4-5H,1-3H3;1-2H3 |
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| InChIKey | GQCYPOGJSCTEHC-UHFFFAOYSA-N |
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| XLogP | 5.06 |
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| TPSA | 113.93 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.68 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethane;[3-[3-[[1-(4-methylcyclohexyl)pyrazole-4-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate;N-methylpropan-2-amine?
The IUPAC name of ethane;[3-[3-[[1-(4-methylcyclohexyl)pyrazole-4-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate;N-methylpropan-2-amine (CID 166117885) is ethane;[3-[3-[[1-(4-methylcyclohexyl)pyrazole-4-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate;N-methylpropan-2-amine.
What is the SMILES notation for ethane;[3-[3-[[1-(4-methylcyclohexyl)pyrazole-4-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate;N-methylpropan-2-amine?
The canonical SMILES for ethane;[3-[3-[[1-(4-methylcyclohexyl)pyrazole-4-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate;N-methylpropan-2-amine is CC.CC1CCC(n2cc(C(=O)Nc3cc(C4CCC(OC=O)C4)[nH]n3)cn2)CC1.CNC(C)C.
What is the InChIKey of ethane;[3-[3-[[1-(4-methylcyclohexyl)pyrazole-4-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate;N-methylpropan-2-amine?
The InChIKey is GQCYPOGJSCTEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3.C4H11N.C2H6/c1-13-2-5-16(6-3-13)25-11-15(10-21-25)20(27)22-19-9-18(23-24-19)14-4-7-17(8-14)28-12-26;1-4(2)5-3;1-2/h9-14,16-17H,2-8H2,1H3,(H2,22,23,24,27);4-5H,1-3H3;1-2H3.
What are the key properties of ethane;[3-[3-[[1-(4-methylcyclohexyl)pyrazole-4-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate;N-methylpropan-2-amine?
ethane;[3-[3-[[1-(4-methylcyclohexyl)pyrazole-4-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate;N-methylpropan-2-amine has a molecular weight of 488.68 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[3-[3-[[1-(4-methylcyclohexyl)pyrazole-4-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] formate;N-methylpropan-2-amine is sourced from PubChem (CID 166117885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).