2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid

C27H32N4O4 — CID 11155783

IUPAC2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1cc(CNC(=O)c2cc(-c3ccc(N4CCCC4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H32N4O4/c1-18-15-19(7-12-24(18)35-27(2,3)26(33)34)17-28-25(32)22-16-23(30(4)29-22)20-8-10-21(11-9-20)31-13-5-6-14-31/h7-12,15-16H,5-6,13-14,17H2,1-4H3,(H,28,32)(H,33,34)
InChIKeyJPQLNXQUXRQYHE-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.17
Rot. Bonds8

About 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 11155783) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
PubChem CID11155783
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1cc(CNC(=O)c2cc(-c3ccc(N4CCCC4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H32N4O4/c1-18-15-19(7-12-24(18)35-27(2,3)26(33)34)17-28-25(32)22-16-23(30(4)29-22)20-8-10-21(11-9-20)31-13-5-6-14-31/h7-12,15-16H,5-6,13-14,17H2,1-4H3,(H,28,32)(H,33,34)
InChIKeyJPQLNXQUXRQYHE-UHFFFAOYSA-N
XLogP4.17
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid (CID 11155783) is 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid is Cc1cc(CNC(=O)c2cc(-c3ccc(N4CCCC4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The InChIKey is JPQLNXQUXRQYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-18-15-19(7-12-24(18)35-27(2,3)26(33)34)17-28-25(32)22-16-23(30(4)29-22)20-8-10-21(11-9-20)31-13-5-6-14-31/h7-12,15-16H,5-6,13-14,17H2,1-4H3,(H,28,32)(H,33,34).
What are the key properties of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 476.58 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-pyrrolidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 11155783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).