8-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H17ClN6O — CID 172792472

IUPAC8-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCn1cc(-n2ncc3cc(Cl)c(OC4CCCc5cc(C#N)cnc54)cc32)cn1
InChIInChI=1S/C21H17ClN6O/c1-27-12-16(11-25-27)28-18-7-20(17(22)6-15(18)10-26-28)29-19-4-2-3-14-5-13(8-23)9-24-21(14)19/h5-7,9-12,19H,2-4H2,1H3
InChIKeyPTHZRDJNUDKCLF-UHFFFAOYSA-N
MW404.86 g/mol
LogP4.14
Rot. Bonds3

About 8-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile

8-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 172792472) has the molecular formula C21H17ClN6O and a molecular weight of 404.86 g/mol. Its IUPAC name is 8-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name8-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID172792472
Molecular FormulaC21H17ClN6O
Molecular Weight404.86 g/mol
Exact Mass404.12
IUPAC Name8-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCn1cc(-n2ncc3cc(Cl)c(OC4CCCc5cc(C#N)cnc54)cc32)cn1
InChIInChI=1S/C21H17ClN6O/c1-27-12-16(11-25-27)28-18-7-20(17(22)6-15(18)10-26-28)29-19-4-2-3-14-5-13(8-23)9-24-21(14)19/h5-7,9-12,19H,2-4H2,1H3
InChIKeyPTHZRDJNUDKCLF-UHFFFAOYSA-N
XLogP4.14
TPSA81.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 8-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 172792472) is 8-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 8-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 8-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile is Cn1cc(-n2ncc3cc(Cl)c(OC4CCCc5cc(C#N)cnc54)cc32)cn1.
What is the InChIKey of 8-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is PTHZRDJNUDKCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O/c1-27-12-16(11-25-27)28-18-7-20(17(22)6-15(18)10-26-28)29-19-4-2-3-14-5-13(8-23)9-24-21(14)19/h5-7,9-12,19H,2-4H2,1H3.
What are the key properties of 8-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
8-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 404.86 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-chloro-1-(1-methylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 172792472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).