2-[1-[4-chloro-2-[(2,5-dimethylpyrazol-3-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C22H21ClN4O2 — CID 118715177

IUPAC2-[1-[4-chloro-2-[(2,5-dimethylpyrazol-3-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cc3cc(C)nn3C)c2n1
InChIInChI=1S/C22H21ClN4O2/c1-13-4-6-19-16(11-21(28)29)12-27(22(19)24-13)20-7-5-17(23)9-15(20)10-18-8-14(2)25-26(18)3/h4-9,12H,10-11H2,1-3H3,(H,28,29)
InChIKeyJKMRZCMOJVASME-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.25
Rot. Bonds5

About 2-[1-[4-chloro-2-[(2,5-dimethylpyrazol-3-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[4-chloro-2-[(2,5-dimethylpyrazol-3-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 118715177) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-[1-[4-chloro-2-[(2,5-dimethylpyrazol-3-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-chloro-2-[(2,5-dimethylpyrazol-3-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID118715177
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name2-[1-[4-chloro-2-[(2,5-dimethylpyrazol-3-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cc3cc(C)nn3C)c2n1
InChIInChI=1S/C22H21ClN4O2/c1-13-4-6-19-16(11-21(28)29)12-27(22(19)24-13)20-7-5-17(23)9-15(20)10-18-8-14(2)25-26(18)3/h4-9,12H,10-11H2,1-3H3,(H,28,29)
InChIKeyJKMRZCMOJVASME-UHFFFAOYSA-N
XLogP4.25
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-chloro-2-[(2,5-dimethylpyrazol-3-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-chloro-2-[(2,5-dimethylpyrazol-3-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 118715177) is 2-[1-[4-chloro-2-[(2,5-dimethylpyrazol-3-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-chloro-2-[(2,5-dimethylpyrazol-3-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-chloro-2-[(2,5-dimethylpyrazol-3-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cc3cc(C)nn3C)c2n1.
What is the InChIKey of 2-[1-[4-chloro-2-[(2,5-dimethylpyrazol-3-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is JKMRZCMOJVASME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-13-4-6-19-16(11-21(28)29)12-27(22(19)24-13)20-7-5-17(23)9-15(20)10-18-8-14(2)25-26(18)3/h4-9,12H,10-11H2,1-3H3,(H,28,29).
What are the key properties of 2-[1-[4-chloro-2-[(2,5-dimethylpyrazol-3-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[4-chloro-2-[(2,5-dimethylpyrazol-3-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 408.89 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-chloro-2-[(2,5-dimethylpyrazol-3-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 118715177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).