1-[4-[[1-(2-methoxyethyl)cyclopentyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid

C21H27N3O4 — CID 75445979

IUPAC1-[4-[[1-(2-methoxyethyl)cyclopentyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
SMILESCOCCC1(CNC(=O)c2ccc(-n3ncc(C(=O)O)c3C)cc2)CCCC1
InChIInChI=1S/C21H27N3O4/c1-15-18(20(26)27)13-23-24(15)17-7-5-16(6-8-17)19(25)22-14-21(11-12-28-2)9-3-4-10-21/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyXSXMEIUGLXVVFH-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.21
Rot. Bonds8

About 1-[4-[[1-(2-methoxyethyl)cyclopentyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid

1-[4-[[1-(2-methoxyethyl)cyclopentyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 75445979) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[4-[[1-(2-methoxyethyl)cyclopentyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[1-(2-methoxyethyl)cyclopentyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
PubChem CID75445979
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name1-[4-[[1-(2-methoxyethyl)cyclopentyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
SMILESCOCCC1(CNC(=O)c2ccc(-n3ncc(C(=O)O)c3C)cc2)CCCC1
InChIInChI=1S/C21H27N3O4/c1-15-18(20(26)27)13-23-24(15)17-7-5-16(6-8-17)19(25)22-14-21(11-12-28-2)9-3-4-10-21/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyXSXMEIUGLXVVFH-UHFFFAOYSA-N
XLogP3.21
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(2-methoxyethyl)cyclopentyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-[[1-(2-methoxyethyl)cyclopentyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid (CID 75445979) is 1-[4-[[1-(2-methoxyethyl)cyclopentyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[[1-(2-methoxyethyl)cyclopentyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[[1-(2-methoxyethyl)cyclopentyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid is COCCC1(CNC(=O)c2ccc(-n3ncc(C(=O)O)c3C)cc2)CCCC1.
What is the InChIKey of 1-[4-[[1-(2-methoxyethyl)cyclopentyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is XSXMEIUGLXVVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-15-18(20(26)27)13-23-24(15)17-7-5-16(6-8-17)19(25)22-14-21(11-12-28-2)9-3-4-10-21/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 1-[4-[[1-(2-methoxyethyl)cyclopentyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid?
1-[4-[[1-(2-methoxyethyl)cyclopentyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(2-methoxyethyl)cyclopentyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 75445979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).