3-[2-(naphthalen-2-ylmethylcarbamoyl)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid

C25H23N3O3 — CID 23017180

IUPAC3-[2-(naphthalen-2-ylmethylcarbamoyl)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Cn2cccn2)cc1C(=O)NCc1ccc2ccccc2c1
InChIInChI=1S/C25H23N3O3/c29-24(30)11-10-21-9-7-19(17-28-13-3-12-27-28)15-23(21)25(31)26-16-18-6-8-20-4-1-2-5-22(20)14-18/h1-9,12-15H,10-11,16-17H2,(H,26,31)(H,29,30)
InChIKeyPHRWNJZNMCODSA-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.03
Rot. Bonds8

About 3-[2-(naphthalen-2-ylmethylcarbamoyl)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid

3-[2-(naphthalen-2-ylmethylcarbamoyl)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid (PubChem CID 23017180) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[2-(naphthalen-2-ylmethylcarbamoyl)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(naphthalen-2-ylmethylcarbamoyl)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
PubChem CID23017180
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name3-[2-(naphthalen-2-ylmethylcarbamoyl)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Cn2cccn2)cc1C(=O)NCc1ccc2ccccc2c1
InChIInChI=1S/C25H23N3O3/c29-24(30)11-10-21-9-7-19(17-28-13-3-12-27-28)15-23(21)25(31)26-16-18-6-8-20-4-1-2-5-22(20)14-18/h1-9,12-15H,10-11,16-17H2,(H,26,31)(H,29,30)
InChIKeyPHRWNJZNMCODSA-UHFFFAOYSA-N
XLogP4.03
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Palovarotene
CID 10295295
Ono-AE3-240
CID 15984632
6-(3-aminopropyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h]isoquinolin-1(2H)-one
CID 44443524
2-[3,5-Diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071689
2-[1-[[4-(Naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071784
(2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid
CID 44517646
2-[5-Ethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 53346040
2-[5-Methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071675
2-[5-Methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-3-phenylpyrazol-4-yl]acetic acid
CID 58071682
2-[3-Methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071699
2-[3-Methyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-5-phenylpyrazol-4-yl]acetic acid
CID 58071703
2-[3,5-Diethyl-1-[[4-(naphthalen-2-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071797

Frequently Asked Questions

What is the IUPAC name of 3-[2-(naphthalen-2-ylmethylcarbamoyl)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(naphthalen-2-ylmethylcarbamoyl)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid (CID 23017180) is 3-[2-(naphthalen-2-ylmethylcarbamoyl)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(naphthalen-2-ylmethylcarbamoyl)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(naphthalen-2-ylmethylcarbamoyl)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid is O=C(O)CCc1ccc(Cn2cccn2)cc1C(=O)NCc1ccc2ccccc2c1.
What is the InChIKey of 3-[2-(naphthalen-2-ylmethylcarbamoyl)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
The InChIKey is PHRWNJZNMCODSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c29-24(30)11-10-21-9-7-19(17-28-13-3-12-27-28)15-23(21)25(31)26-16-18-6-8-20-4-1-2-5-22(20)14-18/h1-9,12-15H,10-11,16-17H2,(H,26,31)(H,29,30).
What are the key properties of 3-[2-(naphthalen-2-ylmethylcarbamoyl)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid?
3-[2-(naphthalen-2-ylmethylcarbamoyl)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid has a molecular weight of 413.48 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(naphthalen-2-ylmethylcarbamoyl)-4-(pyrazol-1-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 23017180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).