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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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).