1-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]azetidine-3-carboxylic acid

C23H25N3O3 — CID 122046778

IUPAC1-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2CN2CC(C(=O)O)C2)cc1
InChIInChI=1S/C23H25N3O3/c1-16(2)29-21-10-8-17(9-11-21)22-18(12-25-13-19(14-25)23(27)28)15-26(24-22)20-6-4-3-5-7-20/h3-11,15-16,19H,12-14H2,1-2H3,(H,27,28)
InChIKeyXNPLIQDOZCPMGL-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.84
Rot. Bonds7

About 1-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]azetidine-3-carboxylic acid

1-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 122046778) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]azetidine-3-carboxylic acid
PubChem CID122046778
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name1-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2CN2CC(C(=O)O)C2)cc1
InChIInChI=1S/C23H25N3O3/c1-16(2)29-21-10-8-17(9-11-21)22-18(12-25-13-19(14-25)23(27)28)15-26(24-22)20-6-4-3-5-7-20/h3-11,15-16,19H,12-14H2,1-2H3,(H,27,28)
InChIKeyXNPLIQDOZCPMGL-UHFFFAOYSA-N
XLogP3.84
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 75450631
(3R)-1-[(1,3-diphenylpyrazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 94163079
(3S)-1-[(1,3-diphenylpyrazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 94163078
1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylpyrrolidin-3-amine
CID 120909299
2-[4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]ethanol
CID 46809748
N-ethyl-4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazine-1-carboxamide
CID 78818674
1-[4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 31310608
(2S)-N-cyclopropyl-2-[4-[(1,3-diphenylpyrazol-4-yl)methyl]piperazin-1-yl]propanamide
CID 30636587
4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433
4-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
CID 120509853
1-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl]piperidine-3-carboxamide
CID 112796807
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9050268

Frequently Asked Questions

What is the IUPAC name of 1-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]azetidine-3-carboxylic acid (CID 122046778) is 1-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]azetidine-3-carboxylic acid is CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2CN2CC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is XNPLIQDOZCPMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16(2)29-21-10-8-17(9-11-21)22-18(12-25-13-19(14-25)23(27)28)15-26(24-22)20-6-4-3-5-7-20/h3-11,15-16,19H,12-14H2,1-2H3,(H,27,28).
What are the key properties of 1-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]azetidine-3-carboxylic acid?
1-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 122046778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).