2-[3,5-diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid

C27H31N3O3 — CID 58071719

IUPAC2-[3,5-diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3cccc4c3CCCC4)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C27H31N3O3/c1-3-24-23(16-26(31)32)25(4-2)30(29-24)17-18-12-14-20(15-13-18)28-27(33)22-11-7-9-19-8-5-6-10-21(19)22/h7,9,11-15H,3-6,8,10,16-17H2,1-2H3,(H,28,33)(H,31,32)
InChIKeySXJNFSIEUPFSPB-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.81
Rot. Bonds8

About 2-[3,5-diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071719) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071719
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name2-[3,5-diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3cccc4c3CCCC4)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C27H31N3O3/c1-3-24-23(16-26(31)32)25(4-2)30(29-24)17-18-12-14-20(15-13-18)28-27(33)22-11-7-9-19-8-5-6-10-21(19)22/h7,9,11-15H,3-6,8,10,16-17H2,1-2H3,(H,28,33)(H,31,32)
InChIKeySXJNFSIEUPFSPB-UHFFFAOYSA-N
XLogP4.81
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3,5-diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071719) is 2-[3,5-diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)c3cccc4c3CCCC4)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[3,5-diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is SXJNFSIEUPFSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-3-24-23(16-26(31)32)25(4-2)30(29-24)17-18-12-14-20(15-13-18)28-27(33)22-11-7-9-19-8-5-6-10-21(19)22/h7,9,11-15H,3-6,8,10,16-17H2,1-2H3,(H,28,33)(H,31,32).
What are the key properties of 2-[3,5-diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 445.56 g/mol, XLogP of 4.81, 8 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-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).