2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid

C29H31N3O3 — CID 58071784

IUPAC2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
SMILESCCCc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c(C(C)C)c1CC(=O)O
InChIInChI=1S/C29H31N3O3/c1-4-7-26-25(17-27(33)34)28(19(2)3)32(31-26)18-20-10-14-24(15-11-20)30-29(35)23-13-12-21-8-5-6-9-22(21)16-23/h5-6,8-16,19H,4,7,17-18H2,1-3H3,(H,30,35)(H,33,34)
InChIKeyUSBAONCQAXYXKB-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.04
Rot. Bonds9

About 2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid

2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid (PubChem CID 58071784) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
PubChem CID58071784
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
SMILESCCCc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c(C(C)C)c1CC(=O)O
InChIInChI=1S/C29H31N3O3/c1-4-7-26-25(17-27(33)34)28(19(2)3)32(31-26)18-20-10-14-24(15-11-20)30-29(35)23-13-12-21-8-5-6-9-22(21)16-23/h5-6,8-16,19H,4,7,17-18H2,1-3H3,(H,30,35)(H,33,34)
InChIKeyUSBAONCQAXYXKB-UHFFFAOYSA-N
XLogP6.04
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid (CID 58071784) is 2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid is CCCc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c(C(C)C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid?
The InChIKey is USBAONCQAXYXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-4-7-26-25(17-27(33)34)28(19(2)3)32(31-26)18-20-10-14-24(15-11-20)30-29(35)23-13-12-21-8-5-6-9-22(21)16-23/h5-6,8-16,19H,4,7,17-18H2,1-3H3,(H,30,35)(H,33,34).
What are the key properties of 2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid?
2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid has a molecular weight of 469.59 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).