4-chloro-8-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-[3-fluoro-4-(trifluoromethyl)phenyl]-8-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine

C37H28ClF4N7O3 — CID 159908271

IUPAC4-chloro-8-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-[3-fluoro-4-(trifluoromethyl)phenyl]-8-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine
SMILESCOc1ccc(Cn2cc3c(n2)c(Cl)nc2ccc(OC)cc23)cc1.COc1ccc2nc(Nc3ccc(C(F)(F)F)c(F)c3)c3[nH]ncc3c2c1
InChIInChI=1S/C19H16ClN3O2.C18H12F4N4O/c1-24-13-5-3-12(4-6-13)10-23-11-16-15-9-14(25-2)7-8-17(15)21-19(20)18(16)22-23;1-27-10-3-5-15-11(7-10)12-8-23-26-16(12)17(25-15)24-9-2-4-13(14(19)6-9)18(20,21)22/h3-9,11H,10H2,1-2H3;2-8H,1H3,(H,23,26)(H,24,25)
InChIKeyNWVUTCBHDQXCFS-UHFFFAOYSA-N
MW730.12 g/mol
LogP9.32
Rot. Bonds7

About 4-chloro-8-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-[3-fluoro-4-(trifluoromethyl)phenyl]-8-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine

4-chloro-8-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-[3-fluoro-4-(trifluoromethyl)phenyl]-8-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine (PubChem CID 159908271) has the molecular formula C37H28ClF4N7O3 and a molecular weight of 730.12 g/mol. Its IUPAC name is 4-chloro-8-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-[3-fluoro-4-(trifluoromethyl)phenyl]-8-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine.

Molecular Properties

Compound Name4-chloro-8-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-[3-fluoro-4-(trifluoromethyl)phenyl]-8-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine
PubChem CID159908271
Molecular FormulaC37H28ClF4N7O3
Molecular Weight730.12 g/mol
Exact Mass729.19
IUPAC Name4-chloro-8-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-[3-fluoro-4-(trifluoromethyl)phenyl]-8-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine
SMILESCOc1ccc(Cn2cc3c(n2)c(Cl)nc2ccc(OC)cc23)cc1.COc1ccc2nc(Nc3ccc(C(F)(F)F)c(F)c3)c3[nH]ncc3c2c1
InChIInChI=1S/C19H16ClN3O2.C18H12F4N4O/c1-24-13-5-3-12(4-6-13)10-23-11-16-15-9-14(25-2)7-8-17(15)21-19(20)18(16)22-23;1-27-10-3-5-15-11(7-10)12-8-23-26-16(12)17(25-15)24-9-2-4-13(14(19)6-9)18(20,21)22/h3-9,11H,10H2,1-2H3;2-8H,1H3,(H,23,26)(H,24,25)
InChIKeyNWVUTCBHDQXCFS-UHFFFAOYSA-N
XLogP9.32
TPSA112.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.12
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-8-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-[3-fluoro-4-(trifluoromethyl)phenyl]-8-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine?
The IUPAC name of 4-chloro-8-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-[3-fluoro-4-(trifluoromethyl)phenyl]-8-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine (CID 159908271) is 4-chloro-8-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-[3-fluoro-4-(trifluoromethyl)phenyl]-8-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine.
What is the SMILES notation for 4-chloro-8-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-[3-fluoro-4-(trifluoromethyl)phenyl]-8-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine?
The canonical SMILES for 4-chloro-8-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-[3-fluoro-4-(trifluoromethyl)phenyl]-8-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine is COc1ccc(Cn2cc3c(n2)c(Cl)nc2ccc(OC)cc23)cc1.COc1ccc2nc(Nc3ccc(C(F)(F)F)c(F)c3)c3[nH]ncc3c2c1.
What is the InChIKey of 4-chloro-8-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-[3-fluoro-4-(trifluoromethyl)phenyl]-8-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine?
The InChIKey is NWVUTCBHDQXCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2.C18H12F4N4O/c1-24-13-5-3-12(4-6-13)10-23-11-16-15-9-14(25-2)7-8-17(15)21-19(20)18(16)22-23;1-27-10-3-5-15-11(7-10)12-8-23-26-16(12)17(25-15)24-9-2-4-13(14(19)6-9)18(20,21)22/h3-9,11H,10H2,1-2H3;2-8H,1H3,(H,23,26)(H,24,25).
What are the key properties of 4-chloro-8-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-[3-fluoro-4-(trifluoromethyl)phenyl]-8-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine?
4-chloro-8-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-[3-fluoro-4-(trifluoromethyl)phenyl]-8-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine has a molecular weight of 730.12 g/mol, XLogP of 9.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-[3-fluoro-4-(trifluoromethyl)phenyl]-8-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine is sourced from PubChem (CID 159908271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).