3-(1-cyclohexyl-4,5-dimethylpyrazol-3-yl)propanoic acid;ethane;propane

C19H36N2O2 — CID 143116461

IUPAC3-(1-cyclohexyl-4,5-dimethylpyrazol-3-yl)propanoic acid;ethane;propane
SMILESCC.CCC.Cc1c(CCC(=O)O)nn(C2CCCCC2)c1C
InChIInChI=1S/C14H22N2O2.C3H8.C2H6/c1-10-11(2)16(12-6-4-3-5-7-12)15-13(10)8-9-14(17)18;1-3-2;1-2/h12H,3-9H2,1-2H3,(H,17,18);3H2,1-2H3;1-2H3
InChIKeyOBCAKVTVDPIZCI-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.46
Rot. Bonds4

About 3-(1-cyclohexyl-4,5-dimethylpyrazol-3-yl)propanoic acid;ethane;propane

3-(1-cyclohexyl-4,5-dimethylpyrazol-3-yl)propanoic acid;ethane;propane (PubChem CID 143116461) has the molecular formula C19H36N2O2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 3-(1-cyclohexyl-4,5-dimethylpyrazol-3-yl)propanoic acid;ethane;propane.

Molecular Properties

Compound Name3-(1-cyclohexyl-4,5-dimethylpyrazol-3-yl)propanoic acid;ethane;propane
PubChem CID143116461
Molecular FormulaC19H36N2O2
Molecular Weight324.51 g/mol
Exact Mass324.28
IUPAC Name3-(1-cyclohexyl-4,5-dimethylpyrazol-3-yl)propanoic acid;ethane;propane
SMILESCC.CCC.Cc1c(CCC(=O)O)nn(C2CCCCC2)c1C
InChIInChI=1S/C14H22N2O2.C3H8.C2H6/c1-10-11(2)16(12-6-4-3-5-7-12)15-13(10)8-9-14(17)18;1-3-2;1-2/h12H,3-9H2,1-2H3,(H,17,18);3H2,1-2H3;1-2H3
InChIKeyOBCAKVTVDPIZCI-UHFFFAOYSA-N
XLogP5.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexyl-4,5-dimethylpyrazol-3-yl)propanoic acid;ethane;propane?
The IUPAC name of 3-(1-cyclohexyl-4,5-dimethylpyrazol-3-yl)propanoic acid;ethane;propane (CID 143116461) is 3-(1-cyclohexyl-4,5-dimethylpyrazol-3-yl)propanoic acid;ethane;propane.
What is the SMILES notation for 3-(1-cyclohexyl-4,5-dimethylpyrazol-3-yl)propanoic acid;ethane;propane?
The canonical SMILES for 3-(1-cyclohexyl-4,5-dimethylpyrazol-3-yl)propanoic acid;ethane;propane is CC.CCC.Cc1c(CCC(=O)O)nn(C2CCCCC2)c1C.
What is the InChIKey of 3-(1-cyclohexyl-4,5-dimethylpyrazol-3-yl)propanoic acid;ethane;propane?
The InChIKey is OBCAKVTVDPIZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2.C3H8.C2H6/c1-10-11(2)16(12-6-4-3-5-7-12)15-13(10)8-9-14(17)18;1-3-2;1-2/h12H,3-9H2,1-2H3,(H,17,18);3H2,1-2H3;1-2H3.
What are the key properties of 3-(1-cyclohexyl-4,5-dimethylpyrazol-3-yl)propanoic acid;ethane;propane?
3-(1-cyclohexyl-4,5-dimethylpyrazol-3-yl)propanoic acid;ethane;propane has a molecular weight of 324.51 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexyl-4,5-dimethylpyrazol-3-yl)propanoic acid;ethane;propane is sourced from PubChem (CID 143116461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).