3-[5-(2-methylpropoxy)-4-(4-tetracyclo[5.2.1.03,8.05,8]decanylmethylcarbamoyl)pyrazol-1-yl]propanoic acid

C22H31N3O4 — CID 163672898

IUPAC3-[5-(2-methylpropoxy)-4-(4-tetracyclo[5.2.1.03,8.05,8]decanylmethylcarbamoyl)pyrazol-1-yl]propanoic acid
SMILESCC(C)COc1c(C(=O)NCC2C3CC4CC5CC2C53C4)cnn1CCC(=O)O
InChIInChI=1S/C22H31N3O4/c1-12(2)11-29-21-16(10-24-25(21)4-3-19(26)27)20(28)23-9-15-17-6-13-5-14-7-18(15)22(14,17)8-13/h10,12-15,17-18H,3-9,11H2,1-2H3,(H,23,28)(H,26,27)
InChIKeyJECSADSFBZMFNO-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.80
Rot. Bonds9

About 3-[5-(2-methylpropoxy)-4-(4-tetracyclo[5.2.1.03,8.05,8]decanylmethylcarbamoyl)pyrazol-1-yl]propanoic acid

3-[5-(2-methylpropoxy)-4-(4-tetracyclo[5.2.1.03,8.05,8]decanylmethylcarbamoyl)pyrazol-1-yl]propanoic acid (PubChem CID 163672898) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[5-(2-methylpropoxy)-4-(4-tetracyclo[5.2.1.03,8.05,8]decanylmethylcarbamoyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2-methylpropoxy)-4-(4-tetracyclo[5.2.1.03,8.05,8]decanylmethylcarbamoyl)pyrazol-1-yl]propanoic acid
PubChem CID163672898
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name3-[5-(2-methylpropoxy)-4-(4-tetracyclo[5.2.1.03,8.05,8]decanylmethylcarbamoyl)pyrazol-1-yl]propanoic acid
SMILESCC(C)COc1c(C(=O)NCC2C3CC4CC5CC2C53C4)cnn1CCC(=O)O
InChIInChI=1S/C22H31N3O4/c1-12(2)11-29-21-16(10-24-25(21)4-3-19(26)27)20(28)23-9-15-17-6-13-5-14-7-18(15)22(14,17)8-13/h10,12-15,17-18H,3-9,11H2,1-2H3,(H,23,28)(H,26,27)
InChIKeyJECSADSFBZMFNO-UHFFFAOYSA-N
XLogP2.80
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methylpropoxy)-4-(4-tetracyclo[5.2.1.03,8.05,8]decanylmethylcarbamoyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-(2-methylpropoxy)-4-(4-tetracyclo[5.2.1.03,8.05,8]decanylmethylcarbamoyl)pyrazol-1-yl]propanoic acid (CID 163672898) is 3-[5-(2-methylpropoxy)-4-(4-tetracyclo[5.2.1.03,8.05,8]decanylmethylcarbamoyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2-methylpropoxy)-4-(4-tetracyclo[5.2.1.03,8.05,8]decanylmethylcarbamoyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-(2-methylpropoxy)-4-(4-tetracyclo[5.2.1.03,8.05,8]decanylmethylcarbamoyl)pyrazol-1-yl]propanoic acid is CC(C)COc1c(C(=O)NCC2C3CC4CC5CC2C53C4)cnn1CCC(=O)O.
What is the InChIKey of 3-[5-(2-methylpropoxy)-4-(4-tetracyclo[5.2.1.03,8.05,8]decanylmethylcarbamoyl)pyrazol-1-yl]propanoic acid?
The InChIKey is JECSADSFBZMFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-12(2)11-29-21-16(10-24-25(21)4-3-19(26)27)20(28)23-9-15-17-6-13-5-14-7-18(15)22(14,17)8-13/h10,12-15,17-18H,3-9,11H2,1-2H3,(H,23,28)(H,26,27).
What are the key properties of 3-[5-(2-methylpropoxy)-4-(4-tetracyclo[5.2.1.03,8.05,8]decanylmethylcarbamoyl)pyrazol-1-yl]propanoic acid?
3-[5-(2-methylpropoxy)-4-(4-tetracyclo[5.2.1.03,8.05,8]decanylmethylcarbamoyl)pyrazol-1-yl]propanoic acid has a molecular weight of 401.51 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methylpropoxy)-4-(4-tetracyclo[5.2.1.03,8.05,8]decanylmethylcarbamoyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 163672898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).