4-[5-amino-3-(morpholin-4-ylmethyl)-4-phenylpyrazol-1-yl]benzoic acid

C21H22N4O3 — CID 2336523

IUPAC4-[5-amino-3-(morpholin-4-ylmethyl)-4-phenylpyrazol-1-yl]benzoic acid
SMILESNc1c(-c2ccccc2)c(CN2CCOCC2)nn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22N4O3/c22-20-19(15-4-2-1-3-5-15)18(14-24-10-12-28-13-11-24)23-25(20)17-8-6-16(7-9-17)21(26)27/h1-9H,10-14,22H2,(H,26,27)
InChIKeyMAXGTIUGNVTXNX-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.65
Rot. Bonds5

About 4-[5-amino-3-(morpholin-4-ylmethyl)-4-phenylpyrazol-1-yl]benzoic acid

4-[5-amino-3-(morpholin-4-ylmethyl)-4-phenylpyrazol-1-yl]benzoic acid (PubChem CID 2336523) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[5-amino-3-(morpholin-4-ylmethyl)-4-phenylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-amino-3-(morpholin-4-ylmethyl)-4-phenylpyrazol-1-yl]benzoic acid
PubChem CID2336523
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-[5-amino-3-(morpholin-4-ylmethyl)-4-phenylpyrazol-1-yl]benzoic acid
SMILESNc1c(-c2ccccc2)c(CN2CCOCC2)nn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22N4O3/c22-20-19(15-4-2-1-3-5-15)18(14-24-10-12-28-13-11-24)23-25(20)17-8-6-16(7-9-17)21(26)27/h1-9H,10-14,22H2,(H,26,27)
InChIKeyMAXGTIUGNVTXNX-UHFFFAOYSA-N
XLogP2.65
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-benzylpiperazin-1-yl)methyl]-1-(4-methylphenyl)-4-phenylpyrazol-5-amine
CID 4850904
2-(morpholin-4-ylmethyl)-3-phenylquinoline-4-carboxamide
CID 131964415
4-[5-amino-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzoic acid
CID 25219429
3-(morpholin-4-ylmethyl)-1-phenylpyrazol-5-amine
CID 82171782
3-(morpholin-4-ylmethyl)-2-phenylphenol
CID 174703576
3-methyl-4-[4-[(1R)-1-morpholin-4-ylethyl]phenyl]-1-phenylpyrazol-5-amine
CID 95230472
4-[[5-(2-fluorophenyl)-1-(4-phenylphenyl)triazol-4-yl]methyl]morpholine
CID 11384438
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-phenylbenzamide
CID 31961123
methyl 2-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-4-phenylquinoline-3-carboxylate
CID 55493975
2-(morpholin-4-ylmethyl)-3-phenylbenzoic acid
CID 144848835
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 18728366
N-[5-(morpholin-4-ylmethyl)-4-phenyl-1,3-thiazol-2-yl]benzamide
CID 16644485

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-3-(morpholin-4-ylmethyl)-4-phenylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-amino-3-(morpholin-4-ylmethyl)-4-phenylpyrazol-1-yl]benzoic acid (CID 2336523) is 4-[5-amino-3-(morpholin-4-ylmethyl)-4-phenylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-amino-3-(morpholin-4-ylmethyl)-4-phenylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-amino-3-(morpholin-4-ylmethyl)-4-phenylpyrazol-1-yl]benzoic acid is Nc1c(-c2ccccc2)c(CN2CCOCC2)nn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-amino-3-(morpholin-4-ylmethyl)-4-phenylpyrazol-1-yl]benzoic acid?
The InChIKey is MAXGTIUGNVTXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c22-20-19(15-4-2-1-3-5-15)18(14-24-10-12-28-13-11-24)23-25(20)17-8-6-16(7-9-17)21(26)27/h1-9H,10-14,22H2,(H,26,27).
What are the key properties of 4-[5-amino-3-(morpholin-4-ylmethyl)-4-phenylpyrazol-1-yl]benzoic acid?
4-[5-amino-3-(morpholin-4-ylmethyl)-4-phenylpyrazol-1-yl]benzoic acid has a molecular weight of 378.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-3-(morpholin-4-ylmethyl)-4-phenylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 2336523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).