2-[[2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]methyl]benzoic acid

C34H33N3O3 — CID 15984632

IUPAC2-[[2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]methyl]benzoic acid
SMILESCC(C)CC(C(=O)Nc1cc(Cn2cccn2)ccc1Cc1ccccc1C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C34H33N3O3/c1-23(2)19-31(30-14-7-11-25-9-3-5-12-28(25)30)33(38)36-32-20-24(22-37-18-8-17-35-37)15-16-27(32)21-26-10-4-6-13-29(26)34(39)40/h3-18,20,23,31H,19,21-22H2,1-2H3,(H,36,38)(H,39,40)
InChIKeyWXTQSWUTEXDKIF-UHFFFAOYSA-N
MW531.66 g/mol
LogP7.14
Rot. Bonds10

About 2-[[2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]methyl]benzoic acid

2-[[2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]methyl]benzoic acid (PubChem CID 15984632) has the molecular formula C34H33N3O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-[[2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]methyl]benzoic acid
PubChem CID15984632
Molecular FormulaC34H33N3O3
Molecular Weight531.66 g/mol
Exact Mass531.25
IUPAC Name2-[[2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]methyl]benzoic acid
SMILESCC(C)CC(C(=O)Nc1cc(Cn2cccn2)ccc1Cc1ccccc1C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C34H33N3O3/c1-23(2)19-31(30-14-7-11-25-9-3-5-12-28(25)30)33(38)36-32-20-24(22-37-18-8-17-35-37)15-16-27(32)21-26-10-4-6-13-29(26)34(39)40/h3-18,20,23,31H,19,21-22H2,1-2H3,(H,36,38)(H,39,40)
InChIKeyWXTQSWUTEXDKIF-UHFFFAOYSA-N
XLogP7.14
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]methyl]benzoic acid with MolForge

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Related Compounds

Palovarotene
CID 10295295
4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl]benzoic acid
CID 10458344
2-(3-(3H-benzo[e]indazol-7-yl)propanamido)benzoic acid
CID 11646179
3-[2-{[(1-Naphthylmethyl)amino]carbonyl}-4-(1Hpyrazol-1-ylmethyl)phenyl]propanoic aci
CID 23017180
2-[3,5-Dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071679
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
2-[4-[[5-(1-Phenylpropylcarbamoyl)-2-propylindazol-3-yl]methyl]phenyl]benzoic acid
CID 76310609
2-[4-[[5-(1-Phenylpropylcarbamoyl)-2-propylpyrazolo[1,5-a]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 76325126
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]methyl]benzoic acid?
The IUPAC name of 2-[[2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]methyl]benzoic acid (CID 15984632) is 2-[[2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]methyl]benzoic acid?
The canonical SMILES for 2-[[2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]methyl]benzoic acid is CC(C)CC(C(=O)Nc1cc(Cn2cccn2)ccc1Cc1ccccc1C(=O)O)c1cccc2ccccc12.
What is the InChIKey of 2-[[2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]methyl]benzoic acid?
The InChIKey is WXTQSWUTEXDKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O3/c1-23(2)19-31(30-14-7-11-25-9-3-5-12-28(25)30)33(38)36-32-20-24(22-37-18-8-17-35-37)15-16-27(32)21-26-10-4-6-13-29(26)34(39)40/h3-18,20,23,31H,19,21-22H2,1-2H3,(H,36,38)(H,39,40).
What are the key properties of 2-[[2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]methyl]benzoic acid?
2-[[2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]methyl]benzoic acid has a molecular weight of 531.66 g/mol, XLogP of 7.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]methyl]benzoic acid is sourced from PubChem (CID 15984632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).