ethyl (3R)-1-benzoyl-2-benzyl-3-cyclohexyl-3H-pyrazole-4-carboxylate

C26H30N2O3 — CID 102499443

IUPACethyl (3R)-1-benzoyl-2-benzyl-3-cyclohexyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccccc2)N(Cc2ccccc2)[C@@H]1C1CCCCC1
InChIInChI=1S/C26H30N2O3/c1-2-31-26(30)23-19-28(25(29)22-16-10-5-11-17-22)27(18-20-12-6-3-7-13-20)24(23)21-14-8-4-9-15-21/h3,5-7,10-13,16-17,19,21,24H,2,4,8-9,14-15,18H2,1H3/t24-/m1/s1
InChIKeyVOERXICLCZRUCH-XMMPIXPASA-N
MW418.54 g/mol
LogP4.96
Rot. Bonds6

About ethyl (3R)-1-benzoyl-2-benzyl-3-cyclohexyl-3H-pyrazole-4-carboxylate

ethyl (3R)-1-benzoyl-2-benzyl-3-cyclohexyl-3H-pyrazole-4-carboxylate (PubChem CID 102499443) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is ethyl (3R)-1-benzoyl-2-benzyl-3-cyclohexyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-benzoyl-2-benzyl-3-cyclohexyl-3H-pyrazole-4-carboxylate
PubChem CID102499443
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Nameethyl (3R)-1-benzoyl-2-benzyl-3-cyclohexyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1=CN(C(=O)c2ccccc2)N(Cc2ccccc2)[C@@H]1C1CCCCC1
InChIInChI=1S/C26H30N2O3/c1-2-31-26(30)23-19-28(25(29)22-16-10-5-11-17-22)27(18-20-12-6-3-7-13-20)24(23)21-14-8-4-9-15-21/h3,5-7,10-13,16-17,19,21,24H,2,4,8-9,14-15,18H2,1H3/t24-/m1/s1
InChIKeyVOERXICLCZRUCH-XMMPIXPASA-N
XLogP4.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-benzoyl-2-benzyl-3-cyclohexyl-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl (3R)-1-benzoyl-2-benzyl-3-cyclohexyl-3H-pyrazole-4-carboxylate (CID 102499443) is ethyl (3R)-1-benzoyl-2-benzyl-3-cyclohexyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl (3R)-1-benzoyl-2-benzyl-3-cyclohexyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl (3R)-1-benzoyl-2-benzyl-3-cyclohexyl-3H-pyrazole-4-carboxylate is CCOC(=O)C1=CN(C(=O)c2ccccc2)N(Cc2ccccc2)[C@@H]1C1CCCCC1.
What is the InChIKey of ethyl (3R)-1-benzoyl-2-benzyl-3-cyclohexyl-3H-pyrazole-4-carboxylate?
The InChIKey is VOERXICLCZRUCH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H30N2O3/c1-2-31-26(30)23-19-28(25(29)22-16-10-5-11-17-22)27(18-20-12-6-3-7-13-20)24(23)21-14-8-4-9-15-21/h3,5-7,10-13,16-17,19,21,24H,2,4,8-9,14-15,18H2,1H3/t24-/m1/s1.
What are the key properties of ethyl (3R)-1-benzoyl-2-benzyl-3-cyclohexyl-3H-pyrazole-4-carboxylate?
ethyl (3R)-1-benzoyl-2-benzyl-3-cyclohexyl-3H-pyrazole-4-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-benzoyl-2-benzyl-3-cyclohexyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 102499443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).