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

C24H21N3O3 — CID 58071675

IUPAC2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)cnn1Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C24H21N3O3/c1-16-21(13-23(28)29)14-25-27(16)15-17-6-10-22(11-7-17)26-24(30)20-9-8-18-4-2-3-5-19(18)12-20/h2-12,14H,13,15H2,1H3,(H,26,30)(H,28,29)
InChIKeyBTCQMHUXQZGGHI-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.27
Rot. Bonds6

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

2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071675) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071675
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)cnn1Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C24H21N3O3/c1-16-21(13-23(28)29)14-25-27(16)15-17-6-10-22(11-7-17)26-24(30)20-9-8-18-4-2-3-5-19(18)12-20/h2-12,14H,13,15H2,1H3,(H,26,30)(H,28,29)
InChIKeyBTCQMHUXQZGGHI-UHFFFAOYSA-N
XLogP4.27
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071675) is 2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid is Cc1c(CC(=O)O)cnn1Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is BTCQMHUXQZGGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-16-21(13-23(28)29)14-25-27(16)15-17-6-10-22(11-7-17)26-24(30)20-9-8-18-4-2-3-5-19(18)12-20/h2-12,14H,13,15H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 399.45 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).