2-[3,5-diethyl-1-[[4-(naphthalen-2-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]acetic acid

C28H29N3O3 — CID 58071797

IUPAC2-[3,5-diethyl-1-[[4-(naphthalen-2-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(C(=O)NCc3ccc4ccccc4c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C28H29N3O3/c1-3-25-24(16-27(32)33)26(4-2)31(30-25)18-19-9-13-22(14-10-19)28(34)29-17-20-11-12-21-7-5-6-8-23(21)15-20/h5-15H,3-4,16-18H2,1-2H3,(H,29,34)(H,32,33)
InChIKeySWZSGWKCDRSKIF-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.77
Rot. Bonds9

About 2-[3,5-diethyl-1-[[4-(naphthalen-2-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-diethyl-1-[[4-(naphthalen-2-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071797) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[4-(naphthalen-2-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[4-(naphthalen-2-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071797
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name2-[3,5-diethyl-1-[[4-(naphthalen-2-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(C(=O)NCc3ccc4ccccc4c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C28H29N3O3/c1-3-25-24(16-27(32)33)26(4-2)31(30-25)18-19-9-13-22(14-10-19)28(34)29-17-20-11-12-21-7-5-6-8-23(21)15-20/h5-15H,3-4,16-18H2,1-2H3,(H,29,34)(H,32,33)
InChIKeySWZSGWKCDRSKIF-UHFFFAOYSA-N
XLogP4.77
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-{[(1-Naphthylmethyl)amino]carbonyl}-4-(1Hpyrazol-1-ylmethyl)phenyl]propanoic aci
CID 23017180
2-[1-[(2-Benzylphenyl)methyl]-5-methyl-3-phenylpyrazol-4-yl]acetic acid
CID 67608154
2-[1-[[4-[(4-Tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071655
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-(Adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071713
2-[3,5-Diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071719
2-[3-Ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071733
{3,5-Diethyl-1-[4-(4-trifluoromethyl-benzoylamino)-benzyl]-1H-pyrazol-4-yl}-acetic acid
CID 58071748
2-[5-Propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071772
2-[5-Ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071777
2-[1-[[4-(Naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071784

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-1-[[4-(naphthalen-2-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[4-(naphthalen-2-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071797) is 2-[3,5-diethyl-1-[[4-(naphthalen-2-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-1-[[4-(naphthalen-2-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[4-(naphthalen-2-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(C(=O)NCc3ccc4ccccc4c3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[3,5-diethyl-1-[[4-(naphthalen-2-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is SWZSGWKCDRSKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-3-25-24(16-27(32)33)26(4-2)31(30-25)18-19-9-13-22(14-10-19)28(34)29-17-20-11-12-21-7-5-6-8-23(21)15-20/h5-15H,3-4,16-18H2,1-2H3,(H,29,34)(H,32,33).
What are the key properties of 2-[3,5-diethyl-1-[[4-(naphthalen-2-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[4-(naphthalen-2-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 455.56 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diethyl-1-[[4-(naphthalen-2-ylmethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).