2-[1-[[4-(cyclohexanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C23H31N3O3 — CID 58071725

IUPAC2-[1-[[4-(cyclohexanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)C3CCCCC3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C23H31N3O3/c1-3-20-19(14-22(27)28)21(4-2)26(25-20)15-16-10-12-18(13-11-16)24-23(29)17-8-6-5-7-9-17/h10-13,17H,3-9,14-15H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyDTOAGGHYRUZZSH-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.20
Rot. Bonds8

About 2-[1-[[4-(cyclohexanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-(cyclohexanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 58071725) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[1-[[4-(cyclohexanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(cyclohexanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID58071725
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name2-[1-[[4-(cyclohexanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)C3CCCCC3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C23H31N3O3/c1-3-20-19(14-22(27)28)21(4-2)26(25-20)15-16-10-12-18(13-11-16)24-23(29)17-8-6-5-7-9-17/h10-13,17H,3-9,14-15H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyDTOAGGHYRUZZSH-UHFFFAOYSA-N
XLogP4.20
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(cyclohexanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(cyclohexanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 58071725) is 2-[1-[[4-(cyclohexanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(cyclohexanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(cyclohexanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)C3CCCCC3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(cyclohexanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is DTOAGGHYRUZZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-3-20-19(14-22(27)28)21(4-2)26(25-20)15-16-10-12-18(13-11-16)24-23(29)17-8-6-5-7-9-17/h10-13,17H,3-9,14-15H2,1-2H3,(H,24,29)(H,27,28).
What are the key properties of 2-[1-[[4-(cyclohexanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(cyclohexanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 397.52 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(cyclohexanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).