3-[1-[4-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid

C22H29N3O4 — CID 120549820

IUPAC3-[1-[4-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCOC1CCCC1CNC(=O)c1ccc(-n2nc(C)c(CCC(=O)O)c2C)cc1
InChIInChI=1S/C22H29N3O4/c1-14-19(11-12-21(26)27)15(2)25(24-14)18-9-7-16(8-10-18)22(28)23-13-17-5-4-6-20(17)29-3/h7-10,17,20H,4-6,11-13H2,1-3H3,(H,23,28)(H,26,27)
InChIKeyOLXXKHSKLSIDQU-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.05
Rot. Bonds8

About 3-[1-[4-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid

3-[1-[4-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid (PubChem CID 120549820) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[1-[4-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
PubChem CID120549820
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name3-[1-[4-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCOC1CCCC1CNC(=O)c1ccc(-n2nc(C)c(CCC(=O)O)c2C)cc1
InChIInChI=1S/C22H29N3O4/c1-14-19(11-12-21(26)27)15(2)25(24-14)18-9-7-16(8-10-18)22(28)23-13-17-5-4-6-20(17)29-3/h7-10,17,20H,4-6,11-13H2,1-3H3,(H,23,28)(H,26,27)
InChIKeyOLXXKHSKLSIDQU-UHFFFAOYSA-N
XLogP3.05
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[4-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid (CID 120549820) is 3-[1-[4-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid is COC1CCCC1CNC(=O)c1ccc(-n2nc(C)c(CCC(=O)O)c2C)cc1.
What is the InChIKey of 3-[1-[4-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The InChIKey is OLXXKHSKLSIDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-14-19(11-12-21(26)27)15(2)25(24-14)18-9-7-16(8-10-18)22(28)23-13-17-5-4-6-20(17)29-3/h7-10,17,20H,4-6,11-13H2,1-3H3,(H,23,28)(H,26,27).
What are the key properties of 3-[1-[4-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
3-[1-[4-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid has a molecular weight of 399.49 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 120549820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).