2-[3,5-dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid

C26H25N3O3 — CID 58071679

IUPAC2-[3,5-dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1cc(NC(=O)c2ccc3ccccc3c2)ccc1Cn1nc(C)c(CC(=O)O)c1C
InChIInChI=1S/C26H25N3O3/c1-16-12-23(27-26(32)21-9-8-19-6-4-5-7-20(19)13-21)11-10-22(16)15-29-18(3)24(14-25(30)31)17(2)28-29/h4-13H,14-15H2,1-3H3,(H,27,32)(H,30,31)
InChIKeyJSAMABZKHDGRRF-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.89
Rot. Bonds6

About 2-[3,5-dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071679) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071679
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name2-[3,5-dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCc1cc(NC(=O)c2ccc3ccccc3c2)ccc1Cn1nc(C)c(CC(=O)O)c1C
InChIInChI=1S/C26H25N3O3/c1-16-12-23(27-26(32)21-9-8-19-6-4-5-7-20(19)13-21)11-10-22(16)15-29-18(3)24(14-25(30)31)17(2)28-29/h4-13H,14-15H2,1-3H3,(H,27,32)(H,30,31)
InChIKeyJSAMABZKHDGRRF-UHFFFAOYSA-N
XLogP4.89
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071679) is 2-[3,5-dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid is Cc1cc(NC(=O)c2ccc3ccccc3c2)ccc1Cn1nc(C)c(CC(=O)O)c1C.
What is the InChIKey of 2-[3,5-dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is JSAMABZKHDGRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-16-12-23(27-26(32)21-9-8-19-6-4-5-7-20(19)13-21)11-10-22(16)15-29-18(3)24(14-25(30)31)17(2)28-29/h4-13H,14-15H2,1-3H3,(H,27,32)(H,30,31).
What are the key properties of 2-[3,5-dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 427.50 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).