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

C24H33N3O5 — CID 118568825

IUPAC(3S)-3-[[1-(2-cyclopropylethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)O)CC(C)C)nn1CCC1CC1
InChIInChI=1S/C24H33N3O5/c1-15(2)12-17(13-22(28)29)25-24(30)18-14-19(27(26-18)11-10-16-8-9-16)23-20(31-3)6-5-7-21(23)32-4/h5-7,14-17H,8-13H2,1-4H3,(H,25,30)(H,28,29)/t17-/m0/s1
InChIKeyYZONLLHOWHUFRE-KRWDZBQOSA-N
MW443.54 g/mol
LogP3.99
Rot. Bonds12

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

(3S)-3-[[1-(2-cyclopropylethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid (PubChem CID 118568825) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is (3S)-3-[[1-(2-cyclopropylethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(2-cyclopropylethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
PubChem CID118568825
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name(3S)-3-[[1-(2-cyclopropylethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)O)CC(C)C)nn1CCC1CC1
InChIInChI=1S/C24H33N3O5/c1-15(2)12-17(13-22(28)29)25-24(30)18-14-19(27(26-18)11-10-16-8-9-16)23-20(31-3)6-5-7-21(23)32-4/h5-7,14-17H,8-13H2,1-4H3,(H,25,30)(H,28,29)/t17-/m0/s1
InChIKeyYZONLLHOWHUFRE-KRWDZBQOSA-N
XLogP3.99
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(2-cyclopropylethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[1-(2-cyclopropylethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid (CID 118568825) is (3S)-3-[[1-(2-cyclopropylethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[1-(2-cyclopropylethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[1-(2-cyclopropylethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid is COc1cccc(OC)c1-c1cc(C(=O)N[C@H](CC(=O)O)CC(C)C)nn1CCC1CC1.
What is the InChIKey of (3S)-3-[[1-(2-cyclopropylethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?
The InChIKey is YZONLLHOWHUFRE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-15(2)12-17(13-22(28)29)25-24(30)18-14-19(27(26-18)11-10-16-8-9-16)23-20(31-3)6-5-7-21(23)32-4/h5-7,14-17H,8-13H2,1-4H3,(H,25,30)(H,28,29)/t17-/m0/s1.
What are the key properties of (3S)-3-[[1-(2-cyclopropylethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid?
(3S)-3-[[1-(2-cyclopropylethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid has a molecular weight of 443.54 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(2-cyclopropylethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 118568825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).