2-[4-[[2-methyl-2-(4-methyl-1H-pyrazol-5-yl)morpholin-4-yl]methyl]phenyl]benzoic acid

C23H25N3O3 — CID 110097245

IUPAC2-[4-[[2-methyl-2-(4-methyl-1H-pyrazol-5-yl)morpholin-4-yl]methyl]phenyl]benzoic acid
SMILESCc1cn[nH]c1C1(C)CN(Cc2ccc(-c3ccccc3C(=O)O)cc2)CCO1
InChIInChI=1S/C23H25N3O3/c1-16-13-24-25-21(16)23(2)15-26(11-12-29-23)14-17-7-9-18(10-8-17)19-5-3-4-6-20(19)22(27)28/h3-10,13H,11-12,14-15H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyPUWVTTBFBLRDRB-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.83
Rot. Bonds5

About 2-[4-[[2-methyl-2-(4-methyl-1H-pyrazol-5-yl)morpholin-4-yl]methyl]phenyl]benzoic acid

2-[4-[[2-methyl-2-(4-methyl-1H-pyrazol-5-yl)morpholin-4-yl]methyl]phenyl]benzoic acid (PubChem CID 110097245) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[4-[[2-methyl-2-(4-methyl-1H-pyrazol-5-yl)morpholin-4-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-methyl-2-(4-methyl-1H-pyrazol-5-yl)morpholin-4-yl]methyl]phenyl]benzoic acid
PubChem CID110097245
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[4-[[2-methyl-2-(4-methyl-1H-pyrazol-5-yl)morpholin-4-yl]methyl]phenyl]benzoic acid
SMILESCc1cn[nH]c1C1(C)CN(Cc2ccc(-c3ccccc3C(=O)O)cc2)CCO1
InChIInChI=1S/C23H25N3O3/c1-16-13-24-25-21(16)23(2)15-26(11-12-29-23)14-17-7-9-18(10-8-17)19-5-3-4-6-20(19)22(27)28/h3-10,13H,11-12,14-15H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyPUWVTTBFBLRDRB-UHFFFAOYSA-N
XLogP3.83
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-methyl-2-(4-methyl-1H-pyrazol-5-yl)morpholin-4-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-methyl-2-(4-methyl-1H-pyrazol-5-yl)morpholin-4-yl]methyl]phenyl]benzoic acid (CID 110097245) is 2-[4-[[2-methyl-2-(4-methyl-1H-pyrazol-5-yl)morpholin-4-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-methyl-2-(4-methyl-1H-pyrazol-5-yl)morpholin-4-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-methyl-2-(4-methyl-1H-pyrazol-5-yl)morpholin-4-yl]methyl]phenyl]benzoic acid is Cc1cn[nH]c1C1(C)CN(Cc2ccc(-c3ccccc3C(=O)O)cc2)CCO1.
What is the InChIKey of 2-[4-[[2-methyl-2-(4-methyl-1H-pyrazol-5-yl)morpholin-4-yl]methyl]phenyl]benzoic acid?
The InChIKey is PUWVTTBFBLRDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16-13-24-25-21(16)23(2)15-26(11-12-29-23)14-17-7-9-18(10-8-17)19-5-3-4-6-20(19)22(27)28/h3-10,13H,11-12,14-15H2,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 2-[4-[[2-methyl-2-(4-methyl-1H-pyrazol-5-yl)morpholin-4-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-methyl-2-(4-methyl-1H-pyrazol-5-yl)morpholin-4-yl]methyl]phenyl]benzoic acid has a molecular weight of 391.47 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-methyl-2-(4-methyl-1H-pyrazol-5-yl)morpholin-4-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 110097245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).