3-[[1-tert-butyl-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-5-methylhexanoic acid

C23H33N3O5 — CID 144973898

IUPAC3-[[1-tert-butyl-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-5-methylhexanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC(CC(=O)O)CC(C)C)n(C(C)(C)C)n1
InChIInChI=1S/C23H33N3O5/c1-14(2)11-15(12-20(27)28)24-22(29)17-13-16(25-26(17)23(3,4)5)21-18(30-6)9-8-10-19(21)31-7/h8-10,13-15H,11-12H2,1-7H3,(H,24,29)(H,27,28)
InChIKeyIJZHXNPHRAMIQW-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.94
Rot. Bonds9

About 3-[[1-tert-butyl-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-5-methylhexanoic acid

3-[[1-tert-butyl-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-5-methylhexanoic acid (PubChem CID 144973898) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is 3-[[1-tert-butyl-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[1-tert-butyl-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-5-methylhexanoic acid
PubChem CID144973898
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name3-[[1-tert-butyl-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-5-methylhexanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC(CC(=O)O)CC(C)C)n(C(C)(C)C)n1
InChIInChI=1S/C23H33N3O5/c1-14(2)11-15(12-20(27)28)24-22(29)17-13-16(25-26(17)23(3,4)5)21-18(30-6)9-8-10-19(21)31-7/h8-10,13-15H,11-12H2,1-7H3,(H,24,29)(H,27,28)
InChIKeyIJZHXNPHRAMIQW-UHFFFAOYSA-N
XLogP3.94
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-tert-butyl-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-5-methylhexanoic acid?
The IUPAC name of 3-[[1-tert-butyl-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-5-methylhexanoic acid (CID 144973898) is 3-[[1-tert-butyl-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[1-tert-butyl-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-5-methylhexanoic acid?
The canonical SMILES for 3-[[1-tert-butyl-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-5-methylhexanoic acid is COc1cccc(OC)c1-c1cc(C(=O)NC(CC(=O)O)CC(C)C)n(C(C)(C)C)n1.
What is the InChIKey of 3-[[1-tert-butyl-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-5-methylhexanoic acid?
The InChIKey is IJZHXNPHRAMIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-14(2)11-15(12-20(27)28)24-22(29)17-13-16(25-26(17)23(3,4)5)21-18(30-6)9-8-10-19(21)31-7/h8-10,13-15H,11-12H2,1-7H3,(H,24,29)(H,27,28).
What are the key properties of 3-[[1-tert-butyl-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-5-methylhexanoic acid?
3-[[1-tert-butyl-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-5-methylhexanoic acid has a molecular weight of 431.53 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-tert-butyl-3-(2,6-dimethoxyphenyl)pyrazole-5-carbonyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 144973898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).