4-[[(5-chloro-2H-indazol-3-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile

C23H17Cl2N7 — CID 138659018

IUPAC4-[[(5-chloro-2H-indazol-3-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1CNCc1[nH]nc2ccc(Cl)cc12
InChIInChI=1S/C23H17Cl2N7/c24-17-2-4-21-19(7-17)23(30-29-21)11-27-9-16-13-32(31-22(16)8-26)12-14-1-3-20-15(5-14)6-18(25)10-28-20/h1-7,10,13,27H,9,11-12H2,(H,29,30)
InChIKeyQHDRADZQEVBESU-UHFFFAOYSA-N
MW462.34 g/mol
LogP4.82
Rot. Bonds6

About 4-[[(5-chloro-2H-indazol-3-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile

4-[[(5-chloro-2H-indazol-3-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile (PubChem CID 138659018) has the molecular formula C23H17Cl2N7 and a molecular weight of 462.34 g/mol. Its IUPAC name is 4-[[(5-chloro-2H-indazol-3-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-[[(5-chloro-2H-indazol-3-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile
PubChem CID138659018
Molecular FormulaC23H17Cl2N7
Molecular Weight462.34 g/mol
Exact Mass461.09
IUPAC Name4-[[(5-chloro-2H-indazol-3-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1CNCc1[nH]nc2ccc(Cl)cc12
InChIInChI=1S/C23H17Cl2N7/c24-17-2-4-21-19(7-17)23(30-29-21)11-27-9-16-13-32(31-22(16)8-26)12-14-1-3-20-15(5-14)6-18(25)10-28-20/h1-7,10,13,27H,9,11-12H2,(H,29,30)
InChIKeyQHDRADZQEVBESU-UHFFFAOYSA-N
XLogP4.82
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chloro-2H-indazol-3-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile?
The IUPAC name of 4-[[(5-chloro-2H-indazol-3-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile (CID 138659018) is 4-[[(5-chloro-2H-indazol-3-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 4-[[(5-chloro-2H-indazol-3-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile?
The canonical SMILES for 4-[[(5-chloro-2H-indazol-3-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile is N#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1CNCc1[nH]nc2ccc(Cl)cc12.
What is the InChIKey of 4-[[(5-chloro-2H-indazol-3-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile?
The InChIKey is QHDRADZQEVBESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N7/c24-17-2-4-21-19(7-17)23(30-29-21)11-27-9-16-13-32(31-22(16)8-26)12-14-1-3-20-15(5-14)6-18(25)10-28-20/h1-7,10,13,27H,9,11-12H2,(H,29,30).
What are the key properties of 4-[[(5-chloro-2H-indazol-3-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile?
4-[[(5-chloro-2H-indazol-3-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile has a molecular weight of 462.34 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chloro-2H-indazol-3-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 138659018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).