methyl 2-hydroxy-2-[1-methyl-3-phenyl-4-(4-propan-2-ylcyclohexen-1-yl)pyrazol-5-yl]acetate

C22H28N2O3 — CID 90092857

IUPACmethyl 2-hydroxy-2-[1-methyl-3-phenyl-4-(4-propan-2-ylcyclohexen-1-yl)pyrazol-5-yl]acetate
SMILESCOC(=O)C(O)c1c(C2=CCC(C(C)C)CC2)c(-c2ccccc2)nn1C
InChIInChI=1S/C22H28N2O3/c1-14(2)15-10-12-16(13-11-15)18-19(17-8-6-5-7-9-17)23-24(3)20(18)21(25)22(26)27-4/h5-9,12,14-15,21,25H,10-11,13H2,1-4H3
InChIKeyNLHBAYCNTFAELD-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.13
Rot. Bonds5

About methyl 2-hydroxy-2-[1-methyl-3-phenyl-4-(4-propan-2-ylcyclohexen-1-yl)pyrazol-5-yl]acetate

methyl 2-hydroxy-2-[1-methyl-3-phenyl-4-(4-propan-2-ylcyclohexen-1-yl)pyrazol-5-yl]acetate (PubChem CID 90092857) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[1-methyl-3-phenyl-4-(4-propan-2-ylcyclohexen-1-yl)pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[1-methyl-3-phenyl-4-(4-propan-2-ylcyclohexen-1-yl)pyrazol-5-yl]acetate
PubChem CID90092857
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Namemethyl 2-hydroxy-2-[1-methyl-3-phenyl-4-(4-propan-2-ylcyclohexen-1-yl)pyrazol-5-yl]acetate
SMILESCOC(=O)C(O)c1c(C2=CCC(C(C)C)CC2)c(-c2ccccc2)nn1C
InChIInChI=1S/C22H28N2O3/c1-14(2)15-10-12-16(13-11-15)18-19(17-8-6-5-7-9-17)23-24(3)20(18)21(25)22(26)27-4/h5-9,12,14-15,21,25H,10-11,13H2,1-4H3
InChIKeyNLHBAYCNTFAELD-UHFFFAOYSA-N
XLogP4.13
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[1-methyl-3-phenyl-4-(4-propan-2-ylcyclohexen-1-yl)pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-hydroxy-2-[1-methyl-3-phenyl-4-(4-propan-2-ylcyclohexen-1-yl)pyrazol-5-yl]acetate (CID 90092857) is methyl 2-hydroxy-2-[1-methyl-3-phenyl-4-(4-propan-2-ylcyclohexen-1-yl)pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-hydroxy-2-[1-methyl-3-phenyl-4-(4-propan-2-ylcyclohexen-1-yl)pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-hydroxy-2-[1-methyl-3-phenyl-4-(4-propan-2-ylcyclohexen-1-yl)pyrazol-5-yl]acetate is COC(=O)C(O)c1c(C2=CCC(C(C)C)CC2)c(-c2ccccc2)nn1C.
What is the InChIKey of methyl 2-hydroxy-2-[1-methyl-3-phenyl-4-(4-propan-2-ylcyclohexen-1-yl)pyrazol-5-yl]acetate?
The InChIKey is NLHBAYCNTFAELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-14(2)15-10-12-16(13-11-15)18-19(17-8-6-5-7-9-17)23-24(3)20(18)21(25)22(26)27-4/h5-9,12,14-15,21,25H,10-11,13H2,1-4H3.
What are the key properties of methyl 2-hydroxy-2-[1-methyl-3-phenyl-4-(4-propan-2-ylcyclohexen-1-yl)pyrazol-5-yl]acetate?
methyl 2-hydroxy-2-[1-methyl-3-phenyl-4-(4-propan-2-ylcyclohexen-1-yl)pyrazol-5-yl]acetate has a molecular weight of 368.48 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[1-methyl-3-phenyl-4-(4-propan-2-ylcyclohexen-1-yl)pyrazol-5-yl]acetate is sourced from PubChem (CID 90092857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).