(2R)-2-[[1-(2-bromophenyl)-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid

C25H27BrN4O3 — CID 174240000

IUPAC(2R)-2-[[1-(2-bromophenyl)-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
SMILESCCCn1ncc2ccc(-c3cc(CO[C@](C)(CC)C(=O)O)nn3-c3ccccc3Br)cc21
InChIInChI=1S/C25H27BrN4O3/c1-4-12-29-22-13-17(10-11-18(22)15-27-29)23-14-19(16-33-25(3,5-2)24(31)32)28-30(23)21-9-7-6-8-20(21)26/h6-11,13-15H,4-5,12,16H2,1-3H3,(H,31,32)/t25-/m1/s1
InChIKeyZTLKWXPFKGJMON-RUZDIDTESA-N
MW511.42 g/mol
LogP5.83
Rot. Bonds9

About (2R)-2-[[1-(2-bromophenyl)-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid

(2R)-2-[[1-(2-bromophenyl)-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid (PubChem CID 174240000) has the molecular formula C25H27BrN4O3 and a molecular weight of 511.42 g/mol. Its IUPAC name is (2R)-2-[[1-(2-bromophenyl)-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(2-bromophenyl)-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
PubChem CID174240000
Molecular FormulaC25H27BrN4O3
Molecular Weight511.42 g/mol
Exact Mass510.13
IUPAC Name(2R)-2-[[1-(2-bromophenyl)-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
SMILESCCCn1ncc2ccc(-c3cc(CO[C@](C)(CC)C(=O)O)nn3-c3ccccc3Br)cc21
InChIInChI=1S/C25H27BrN4O3/c1-4-12-29-22-13-17(10-11-18(22)15-27-29)23-14-19(16-33-25(3,5-2)24(31)32)28-30(23)21-9-7-6-8-20(21)26/h6-11,13-15H,4-5,12,16H2,1-3H3,(H,31,32)/t25-/m1/s1
InChIKeyZTLKWXPFKGJMON-RUZDIDTESA-N
XLogP5.83
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(2-bromophenyl)-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The IUPAC name of (2R)-2-[[1-(2-bromophenyl)-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid (CID 174240000) is (2R)-2-[[1-(2-bromophenyl)-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[1-(2-bromophenyl)-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[1-(2-bromophenyl)-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid is CCCn1ncc2ccc(-c3cc(CO[C@](C)(CC)C(=O)O)nn3-c3ccccc3Br)cc21.
What is the InChIKey of (2R)-2-[[1-(2-bromophenyl)-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The InChIKey is ZTLKWXPFKGJMON-RUZDIDTESA-N. The full InChI is InChI=1S/C25H27BrN4O3/c1-4-12-29-22-13-17(10-11-18(22)15-27-29)23-14-19(16-33-25(3,5-2)24(31)32)28-30(23)21-9-7-6-8-20(21)26/h6-11,13-15H,4-5,12,16H2,1-3H3,(H,31,32)/t25-/m1/s1.
What are the key properties of (2R)-2-[[1-(2-bromophenyl)-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
(2R)-2-[[1-(2-bromophenyl)-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid has a molecular weight of 511.42 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(2-bromophenyl)-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid is sourced from PubChem (CID 174240000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).