4-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-(3-chlorophenyl)-3H-pyrazolo[5,4-c]quinolin-4-amine

C34H25Cl2N7O — CID 159986193

IUPAC4-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-(3-chlorophenyl)-3H-pyrazolo[5,4-c]quinolin-4-amine
SMILESCOc1ccc(Cn2cc3c(n2)c(Cl)nc2ccccc23)cc1.Clc1cccc(Nc2nc3ccccc3c3cn[nH]c23)c1
InChIInChI=1S/C18H14ClN3O.C16H11ClN4/c1-23-13-8-6-12(7-9-13)10-22-11-15-14-4-2-3-5-16(14)20-18(19)17(15)21-22;17-10-4-3-5-11(8-10)19-16-15-13(9-18-21-15)12-6-1-2-7-14(12)20-16/h2-9,11H,10H2,1H3;1-9H,(H,18,21)(H,19,20)
InChIKeyOGJCQRMWGXZGHC-UHFFFAOYSA-N
MW618.53 g/mol
LogP8.80
Rot. Bonds5

About 4-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-(3-chlorophenyl)-3H-pyrazolo[5,4-c]quinolin-4-amine

4-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-(3-chlorophenyl)-3H-pyrazolo[5,4-c]quinolin-4-amine (PubChem CID 159986193) has the molecular formula C34H25Cl2N7O and a molecular weight of 618.53 g/mol. Its IUPAC name is 4-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-(3-chlorophenyl)-3H-pyrazolo[5,4-c]quinolin-4-amine.

Molecular Properties

Compound Name4-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-(3-chlorophenyl)-3H-pyrazolo[5,4-c]quinolin-4-amine
PubChem CID159986193
Molecular FormulaC34H25Cl2N7O
Molecular Weight618.53 g/mol
Exact Mass617.15
IUPAC Name4-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-(3-chlorophenyl)-3H-pyrazolo[5,4-c]quinolin-4-amine
SMILESCOc1ccc(Cn2cc3c(n2)c(Cl)nc2ccccc23)cc1.Clc1cccc(Nc2nc3ccccc3c3cn[nH]c23)c1
InChIInChI=1S/C18H14ClN3O.C16H11ClN4/c1-23-13-8-6-12(7-9-13)10-22-11-15-14-4-2-3-5-16(14)20-18(19)17(15)21-22;17-10-4-3-5-11(8-10)19-16-15-13(9-18-21-15)12-6-1-2-7-14(12)20-16/h2-9,11H,10H2,1H3;1-9H,(H,18,21)(H,19,20)
InChIKeyOGJCQRMWGXZGHC-UHFFFAOYSA-N
XLogP8.80
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.53
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-(3-chlorophenyl)-3H-pyrazolo[5,4-c]quinolin-4-amine?
The IUPAC name of 4-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-(3-chlorophenyl)-3H-pyrazolo[5,4-c]quinolin-4-amine (CID 159986193) is 4-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-(3-chlorophenyl)-3H-pyrazolo[5,4-c]quinolin-4-amine.
What is the SMILES notation for 4-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-(3-chlorophenyl)-3H-pyrazolo[5,4-c]quinolin-4-amine?
The canonical SMILES for 4-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-(3-chlorophenyl)-3H-pyrazolo[5,4-c]quinolin-4-amine is COc1ccc(Cn2cc3c(n2)c(Cl)nc2ccccc23)cc1.Clc1cccc(Nc2nc3ccccc3c3cn[nH]c23)c1.
What is the InChIKey of 4-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-(3-chlorophenyl)-3H-pyrazolo[5,4-c]quinolin-4-amine?
The InChIKey is OGJCQRMWGXZGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O.C16H11ClN4/c1-23-13-8-6-12(7-9-13)10-22-11-15-14-4-2-3-5-16(14)20-18(19)17(15)21-22;17-10-4-3-5-11(8-10)19-16-15-13(9-18-21-15)12-6-1-2-7-14(12)20-16/h2-9,11H,10H2,1H3;1-9H,(H,18,21)(H,19,20).
What are the key properties of 4-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-(3-chlorophenyl)-3H-pyrazolo[5,4-c]quinolin-4-amine?
4-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-(3-chlorophenyl)-3H-pyrazolo[5,4-c]quinolin-4-amine has a molecular weight of 618.53 g/mol, XLogP of 8.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-(3-chlorophenyl)-3H-pyrazolo[5,4-c]quinolin-4-amine is sourced from PubChem (CID 159986193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).