3-[3,5-dimethyl-1-[[4-(3-phenylpropanoylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid

C24H27N3O3 — CID 58071670

IUPAC3-[3,5-dimethyl-1-[[4-(3-phenylpropanoylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid
SMILESCc1nn(Cc2ccc(NC(=O)CCc3ccccc3)cc2)c(C)c1CCC(=O)O
InChIInChI=1S/C24H27N3O3/c1-17-22(13-15-24(29)30)18(2)27(26-17)16-20-8-11-21(12-9-20)25-23(28)14-10-19-6-4-3-5-7-19/h3-9,11-12H,10,13-16H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyKUPNMUXITRRHKW-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.14
Rot. Bonds9

About 3-[3,5-dimethyl-1-[[4-(3-phenylpropanoylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid

3-[3,5-dimethyl-1-[[4-(3-phenylpropanoylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid (PubChem CID 58071670) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-[[4-(3-phenylpropanoylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-[[4-(3-phenylpropanoylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid
PubChem CID58071670
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name3-[3,5-dimethyl-1-[[4-(3-phenylpropanoylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid
SMILESCc1nn(Cc2ccc(NC(=O)CCc3ccccc3)cc2)c(C)c1CCC(=O)O
InChIInChI=1S/C24H27N3O3/c1-17-22(13-15-24(29)30)18(2)27(26-17)16-20-8-11-21(12-9-20)25-23(28)14-10-19-6-4-3-5-7-19/h3-9,11-12H,10,13-16H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyKUPNMUXITRRHKW-UHFFFAOYSA-N
XLogP4.14
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 783977
3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)propanoic acid
CID 783981
2-[1-[[4-[(4-Tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071655
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-[3,5-Diethyl-1-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]pyrazol-4-yl]acetic acid
CID 68053043
1-Isobutyl-3,4-diphenylpyrazole-5-acetic acid
CID 68676
2-[1-[[4-[(2,4-Dimethylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 53345927

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-[[4-(3-phenylpropanoylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[3,5-dimethyl-1-[[4-(3-phenylpropanoylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid (CID 58071670) is 3-[3,5-dimethyl-1-[[4-(3-phenylpropanoylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-1-[[4-(3-phenylpropanoylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-1-[[4-(3-phenylpropanoylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid is Cc1nn(Cc2ccc(NC(=O)CCc3ccccc3)cc2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[3,5-dimethyl-1-[[4-(3-phenylpropanoylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid?
The InChIKey is KUPNMUXITRRHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-17-22(13-15-24(29)30)18(2)27(26-17)16-20-8-11-21(12-9-20)25-23(28)14-10-19-6-4-3-5-7-19/h3-9,11-12H,10,13-16H2,1-2H3,(H,25,28)(H,29,30).
What are the key properties of 3-[3,5-dimethyl-1-[[4-(3-phenylpropanoylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid?
3-[3,5-dimethyl-1-[[4-(3-phenylpropanoylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid has a molecular weight of 405.50 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-[[4-(3-phenylpropanoylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 58071670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).