4-[6-[3-chloro-6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid

C21H18ClN5O2 — CID 177379116

IUPAC4-[6-[3-chloro-6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid
SMILESCC(C)Nc1ccc2c(Cl)nn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1
InChIInChI=1S/C21H18ClN5O2/c1-12(2)24-15-7-8-16-18(9-15)27(26-20(16)22)19-11-23-10-17(25-19)13-3-5-14(6-4-13)21(28)29/h3-12,24H,1-2H3,(H,28,29)
InChIKeyFUAOCHWWNKCSNI-UHFFFAOYSA-N
MW407.86 g/mol
LogP4.65
Rot. Bonds5

About 4-[6-[3-chloro-6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid

4-[6-[3-chloro-6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid (PubChem CID 177379116) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 4-[6-[3-chloro-6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[3-chloro-6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid
PubChem CID177379116
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name4-[6-[3-chloro-6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid
SMILESCC(C)Nc1ccc2c(Cl)nn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1
InChIInChI=1S/C21H18ClN5O2/c1-12(2)24-15-7-8-16-18(9-15)27(26-20(16)22)19-11-23-10-17(25-19)13-3-5-14(6-4-13)21(28)29/h3-12,24H,1-2H3,(H,28,29)
InChIKeyFUAOCHWWNKCSNI-UHFFFAOYSA-N
XLogP4.65
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-chloro-6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-[3-chloro-6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid (CID 177379116) is 4-[6-[3-chloro-6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-[3-chloro-6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-[3-chloro-6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid is CC(C)Nc1ccc2c(Cl)nn(-c3cncc(-c4ccc(C(=O)O)cc4)n3)c2c1.
What is the InChIKey of 4-[6-[3-chloro-6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid?
The InChIKey is FUAOCHWWNKCSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-12(2)24-15-7-8-16-18(9-15)27(26-20(16)22)19-11-23-10-17(25-19)13-3-5-14(6-4-13)21(28)29/h3-12,24H,1-2H3,(H,28,29).
What are the key properties of 4-[6-[3-chloro-6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid?
4-[6-[3-chloro-6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid has a molecular weight of 407.86 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-chloro-6-(propan-2-ylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 177379116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).