4-chloro-2-[(4-methoxyphenyl)methyl]-1-(trifluoromethyl)pyrazolo[3,4-c]quinoline;N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(trifluoromethyl)-2H-pyrazolo[3,4-c]quinolin-4-amine

C41H34ClF6N9O — CID 162249423

IUPAC4-chloro-2-[(4-methoxyphenyl)methyl]-1-(trifluoromethyl)pyrazolo[3,4-c]quinoline;N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(trifluoromethyl)-2H-pyrazolo[3,4-c]quinolin-4-amine
SMILESCN1CCN(c2ccc(Nc3nc4ccccc4c4c(C(F)(F)F)[nH]nc34)cc2)CC1.COc1ccc(Cn2nc3c(Cl)nc4ccccc4c3c2C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N6.C19H13ClF3N3O/c1-30-10-12-31(13-11-30)15-8-6-14(7-9-15)26-21-19-18(20(29-28-19)22(23,24)25)16-4-2-3-5-17(16)27-21;1-27-12-8-6-11(7-9-12)10-26-17(19(21,22)23)15-13-4-2-3-5-14(13)24-18(20)16(15)25-26/h2-9H,10-13H2,1H3,(H,26,27)(H,28,29);2-9H,10H2,1H3
InChIKeyZXUASDBERQYUPS-UHFFFAOYSA-N
MW818.23 g/mol
LogP9.94
Rot. Bonds6

About 4-chloro-2-[(4-methoxyphenyl)methyl]-1-(trifluoromethyl)pyrazolo[3,4-c]quinoline;N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(trifluoromethyl)-2H-pyrazolo[3,4-c]quinolin-4-amine

4-chloro-2-[(4-methoxyphenyl)methyl]-1-(trifluoromethyl)pyrazolo[3,4-c]quinoline;N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(trifluoromethyl)-2H-pyrazolo[3,4-c]quinolin-4-amine (PubChem CID 162249423) has the molecular formula C41H34ClF6N9O and a molecular weight of 818.23 g/mol. Its IUPAC name is 4-chloro-2-[(4-methoxyphenyl)methyl]-1-(trifluoromethyl)pyrazolo[3,4-c]quinoline;N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(trifluoromethyl)-2H-pyrazolo[3,4-c]quinolin-4-amine.

Molecular Properties

Compound Name4-chloro-2-[(4-methoxyphenyl)methyl]-1-(trifluoromethyl)pyrazolo[3,4-c]quinoline;N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(trifluoromethyl)-2H-pyrazolo[3,4-c]quinolin-4-amine
PubChem CID162249423
Molecular FormulaC41H34ClF6N9O
Molecular Weight818.23 g/mol
Exact Mass817.25
IUPAC Name4-chloro-2-[(4-methoxyphenyl)methyl]-1-(trifluoromethyl)pyrazolo[3,4-c]quinoline;N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(trifluoromethyl)-2H-pyrazolo[3,4-c]quinolin-4-amine
SMILESCN1CCN(c2ccc(Nc3nc4ccccc4c4c(C(F)(F)F)[nH]nc34)cc2)CC1.COc1ccc(Cn2nc3c(Cl)nc4ccccc4c3c2C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N6.C19H13ClF3N3O/c1-30-10-12-31(13-11-30)15-8-6-14(7-9-15)26-21-19-18(20(29-28-19)22(23,24)25)16-4-2-3-5-17(16)27-21;1-27-12-8-6-11(7-9-12)10-26-17(19(21,22)23)15-13-4-2-3-5-14(13)24-18(20)16(15)25-26/h2-9H,10-13H2,1H3,(H,26,27)(H,28,29);2-9H,10H2,1H3
InChIKeyZXUASDBERQYUPS-UHFFFAOYSA-N
XLogP9.94
TPSA100.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.23
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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]-1-(trifluoromethyl)pyrazolo[3,4-c]quinoline;N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(trifluoromethyl)-2H-pyrazolo[3,4-c]quinolin-4-amine?
The IUPAC name of 4-chloro-2-[(4-methoxyphenyl)methyl]-1-(trifluoromethyl)pyrazolo[3,4-c]quinoline;N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(trifluoromethyl)-2H-pyrazolo[3,4-c]quinolin-4-amine (CID 162249423) is 4-chloro-2-[(4-methoxyphenyl)methyl]-1-(trifluoromethyl)pyrazolo[3,4-c]quinoline;N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(trifluoromethyl)-2H-pyrazolo[3,4-c]quinolin-4-amine.
What is the SMILES notation for 4-chloro-2-[(4-methoxyphenyl)methyl]-1-(trifluoromethyl)pyrazolo[3,4-c]quinoline;N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(trifluoromethyl)-2H-pyrazolo[3,4-c]quinolin-4-amine?
The canonical SMILES for 4-chloro-2-[(4-methoxyphenyl)methyl]-1-(trifluoromethyl)pyrazolo[3,4-c]quinoline;N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(trifluoromethyl)-2H-pyrazolo[3,4-c]quinolin-4-amine is CN1CCN(c2ccc(Nc3nc4ccccc4c4c(C(F)(F)F)[nH]nc34)cc2)CC1.COc1ccc(Cn2nc3c(Cl)nc4ccccc4c3c2C(F)(F)F)cc1.
What is the InChIKey of 4-chloro-2-[(4-methoxyphenyl)methyl]-1-(trifluoromethyl)pyrazolo[3,4-c]quinoline;N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(trifluoromethyl)-2H-pyrazolo[3,4-c]quinolin-4-amine?
The InChIKey is ZXUASDBERQYUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6.C19H13ClF3N3O/c1-30-10-12-31(13-11-30)15-8-6-14(7-9-15)26-21-19-18(20(29-28-19)22(23,24)25)16-4-2-3-5-17(16)27-21;1-27-12-8-6-11(7-9-12)10-26-17(19(21,22)23)15-13-4-2-3-5-14(13)24-18(20)16(15)25-26/h2-9H,10-13H2,1H3,(H,26,27)(H,28,29);2-9H,10H2,1H3.
What are the key properties of 4-chloro-2-[(4-methoxyphenyl)methyl]-1-(trifluoromethyl)pyrazolo[3,4-c]quinoline;N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(trifluoromethyl)-2H-pyrazolo[3,4-c]quinolin-4-amine?
4-chloro-2-[(4-methoxyphenyl)methyl]-1-(trifluoromethyl)pyrazolo[3,4-c]quinoline;N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(trifluoromethyl)-2H-pyrazolo[3,4-c]quinolin-4-amine has a molecular weight of 818.23 g/mol, XLogP of 9.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-methoxyphenyl)methyl]-1-(trifluoromethyl)pyrazolo[3,4-c]quinoline;N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(trifluoromethyl)-2H-pyrazolo[3,4-c]quinolin-4-amine is sourced from PubChem (CID 162249423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).