2-[5-ethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid

C25H23N3O3 — CID 53346040

IUPAC2-[5-ethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1c(CC(=O)O)cnn1Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C25H23N3O3/c1-2-23-21(14-24(29)30)15-26-28(23)16-17-7-11-22(12-8-17)27-25(31)20-10-9-18-5-3-4-6-19(18)13-20/h3-13,15H,2,14,16H2,1H3,(H,27,31)(H,29,30)
InChIKeyTUTGMSGRBCPLSQ-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.53
Rot. Bonds7

About 2-[5-ethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid

2-[5-ethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 53346040) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[5-ethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-ethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID53346040
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name2-[5-ethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1c(CC(=O)O)cnn1Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C25H23N3O3/c1-2-23-21(14-24(29)30)15-26-28(23)16-17-7-11-22(12-8-17)27-25(31)20-10-9-18-5-3-4-6-19(18)13-20/h3-13,15H,2,14,16H2,1H3,(H,27,31)(H,29,30)
InChIKeyTUTGMSGRBCPLSQ-UHFFFAOYSA-N
XLogP4.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-ethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid (CID 53346040) is 2-[5-ethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-ethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-ethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1c(CC(=O)O)cnn1Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[5-ethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is TUTGMSGRBCPLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-2-23-21(14-24(29)30)15-26-28(23)16-17-7-11-22(12-8-17)27-25(31)20-10-9-18-5-3-4-6-19(18)13-20/h3-13,15H,2,14,16H2,1H3,(H,27,31)(H,29,30).
What are the key properties of 2-[5-ethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[5-ethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 413.48 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 53346040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).