2-[1-[[4-(cyclohexa-1,3-dien-1-yloxymethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C21H24N2O3 — CID 90184434

IUPAC2-[1-[[4-(cyclohexa-1,3-dien-1-yloxymethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(COC3=CC=CCC3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C21H24N2O3/c1-15-20(12-21(24)25)16(2)23(22-15)13-17-8-10-18(11-9-17)14-26-19-6-4-3-5-7-19/h3-4,6,8-11H,5,7,12-14H2,1-2H3,(H,24,25)
InChIKeyVFWCUUNNKSYFII-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.93
Rot. Bonds7

About 2-[1-[[4-(cyclohexa-1,3-dien-1-yloxymethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-(cyclohexa-1,3-dien-1-yloxymethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 90184434) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-[1-[[4-(cyclohexa-1,3-dien-1-yloxymethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(cyclohexa-1,3-dien-1-yloxymethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID90184434
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-[1-[[4-(cyclohexa-1,3-dien-1-yloxymethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(COC3=CC=CCC3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C21H24N2O3/c1-15-20(12-21(24)25)16(2)23(22-15)13-17-8-10-18(11-9-17)14-26-19-6-4-3-5-7-19/h3-4,6,8-11H,5,7,12-14H2,1-2H3,(H,24,25)
InChIKeyVFWCUUNNKSYFII-UHFFFAOYSA-N
XLogP3.93
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[[4-(cyclohexa-1,3-dien-1-yloxymethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294269
2-[3,5-dimethyl-1-(thiophen-3-ylmethyl)pyrazol-4-yl]acetic acid
CID 61294642
2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-[4-(phenoxymethyl)phenyl]ethanone
CID 159041371
2-[3,5-dimethyl-1-[[4-(1-phenoxyethyl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071750
2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071810
2-[3,5-dimethyl-1-[[4-[[(1S,3S,5S,7R)-5-methyltricyclo[5.2.1.03,9]decane-2-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 126490262
1-[3-[[3,5-dimethyl-4-[2-oxo-2-[4-(phenoxymethyl)phenyl]ethyl]pyrazol-1-yl]methyl]phenyl]propan-2-one
CID 161029152
2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071801
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]benzoic acid
CID 84612805
2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 65322784
3-[[4-[2-[4-[(4-chlorophenoxy)methyl]phenyl]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
CID 161458389
2-[1-[[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071726

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(cyclohexa-1,3-dien-1-yloxymethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(cyclohexa-1,3-dien-1-yloxymethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 90184434) is 2-[1-[[4-(cyclohexa-1,3-dien-1-yloxymethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(cyclohexa-1,3-dien-1-yloxymethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(cyclohexa-1,3-dien-1-yloxymethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(COC3=CC=CCC3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(cyclohexa-1,3-dien-1-yloxymethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is VFWCUUNNKSYFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15-20(12-21(24)25)16(2)23(22-15)13-17-8-10-18(11-9-17)14-26-19-6-4-3-5-7-19/h3-4,6,8-11H,5,7,12-14H2,1-2H3,(H,24,25).
What are the key properties of 2-[1-[[4-(cyclohexa-1,3-dien-1-yloxymethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(cyclohexa-1,3-dien-1-yloxymethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 352.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(cyclohexa-1,3-dien-1-yloxymethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 90184434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).