2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid

C26H29N3O4 — CID 53325800

IUPAC2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(-c2cnn(C)c2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIInChI=1S/C26H29N3O4/c1-4-29(26(32)18-6-7-18)16-20-13-19(21-14-27-28(2)15-21)8-9-22(20)23-11-17(12-25(30)31)5-10-24(23)33-3/h5,8-11,13-15,18H,4,6-7,12,16H2,1-3H3,(H,30,31)
InChIKeyRPYZMEMQTMVNLG-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.15
Rot. Bonds9

About 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 53325800) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID53325800
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(-c2cnn(C)c2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIInChI=1S/C26H29N3O4/c1-4-29(26(32)18-6-7-18)16-20-13-19(21-14-27-28(2)15-21)8-9-22(20)23-11-17(12-25(30)31)5-10-24(23)33-3/h5,8-11,13-15,18H,4,6-7,12,16H2,1-3H3,(H,30,31)
InChIKeyRPYZMEMQTMVNLG-UHFFFAOYSA-N
XLogP4.15
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid (CID 53325800) is 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid is CCN(Cc1cc(-c2cnn(C)c2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1.
What is the InChIKey of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is RPYZMEMQTMVNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-4-29(26(32)18-6-7-18)16-20-13-19(21-14-27-28(2)15-21)8-9-22(20)23-11-17(12-25(30)31)5-10-24(23)33-3/h5,8-11,13-15,18H,4,6-7,12,16H2,1-3H3,(H,30,31).
What are the key properties of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 447.54 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 53325800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).