5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzoic acid

C23H23N3O5 — CID 66611117

IUPAC5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzoic acid
SMILESCn1cc(-c2cc(C(=O)O)c(OCc3ccccc3)cc2C(=O)N2CCOCC2)cn1
InChIInChI=1S/C23H23N3O5/c1-25-14-17(13-24-25)18-11-20(23(28)29)21(31-15-16-5-3-2-4-6-16)12-19(18)22(27)26-7-9-30-10-8-26/h2-6,11-14H,7-10,15H2,1H3,(H,28,29)
InChIKeyQQIMQHLKPHOIAV-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.84
Rot. Bonds6

About 5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzoic acid

5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzoic acid (PubChem CID 66611117) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzoic acid
PubChem CID66611117
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzoic acid
SMILESCn1cc(-c2cc(C(=O)O)c(OCc3ccccc3)cc2C(=O)N2CCOCC2)cn1
InChIInChI=1S/C23H23N3O5/c1-25-14-17(13-24-25)18-11-20(23(28)29)21(31-15-16-5-3-2-4-6-16)12-19(18)22(27)26-7-9-30-10-8-26/h2-6,11-14H,7-10,15H2,1H3,(H,28,29)
InChIKeyQQIMQHLKPHOIAV-UHFFFAOYSA-N
XLogP2.84
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoic acid
CID 66611962
benzyl 4-(dimethylcarbamoyl)-5-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzoate
CID 66611924
N-[2-(morpholine-4-carbonyl)phenyl]-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzamide
CID 146316459
N,N-dimethyl-2-(1-methylpyrazol-4-yl)-5-phenylmethoxy-4-(2-pyridin-3-ylacetyl)benzamide
CID 146940797
3-(1-methylpyrazol-4-yl)-4-phenylmethoxybenzenethiol
CID 167225778
(4-hydroxy-2-methoxyphenyl)-morpholin-4-ylmethanone;(2-methoxy-4-phenylmethoxyphenyl)-morpholin-4-ylmethanone
CID 157370853
1-[5-methyl-4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]-2-pyridazin-4-ylethanone
CID 160947499
2-(4-methylphenyl)-1-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]ethanone
CID 159458448
N-(2,6-dimethylphenyl)-4-(1-methylpyrazol-4-yl)-2-phenylmethoxybenzamide
CID 135143780
4-morpholin-4-yl-2-phenylmethoxybenzoic acid
CID 139820308
2-(3-methylphenyl)-1-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]ethanone
CID 161153519
4-bromo-5-(morpholin-4-ylmethyl)-2-phenylmethoxybenzoic acid
CID 66611351

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzoic acid?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzoic acid (CID 66611117) is 5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzoic acid?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzoic acid is Cn1cc(-c2cc(C(=O)O)c(OCc3ccccc3)cc2C(=O)N2CCOCC2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzoic acid?
The InChIKey is QQIMQHLKPHOIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-25-14-17(13-24-25)18-11-20(23(28)29)21(31-15-16-5-3-2-4-6-16)12-19(18)22(27)26-7-9-30-10-8-26/h2-6,11-14H,7-10,15H2,1H3,(H,28,29).
What are the key properties of 5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzoic acid?
5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzoic acid has a molecular weight of 421.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-4-(morpholine-4-carbonyl)-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 66611117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).