6,7-dimethoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-(trifluoromethyl)quinazoline

C21H17F3N4O4S — CID 178107776

IUPAC6,7-dimethoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-(trifluoromethyl)quinazoline
SMILESCOc1cc2nc(-n3cc(-c4ccc(S(C)(=O)=O)cc4)cn3)nc(C(F)(F)F)c2cc1OC
InChIInChI=1S/C21H17F3N4O4S/c1-31-17-8-15-16(9-18(17)32-2)26-20(27-19(15)21(22,23)24)28-11-13(10-25-28)12-4-6-14(7-5-12)33(3,29)30/h4-11H,1-3H3
InChIKeyNBKALKPPQZIHAI-UHFFFAOYSA-N
MW478.45 g/mol
LogP3.92
Rot. Bonds5

About 6,7-dimethoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-(trifluoromethyl)quinazoline

6,7-dimethoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-(trifluoromethyl)quinazoline (PubChem CID 178107776) has the molecular formula C21H17F3N4O4S and a molecular weight of 478.45 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name6,7-dimethoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-(trifluoromethyl)quinazoline
PubChem CID178107776
Molecular FormulaC21H17F3N4O4S
Molecular Weight478.45 g/mol
Exact Mass478.09
IUPAC Name6,7-dimethoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-(trifluoromethyl)quinazoline
SMILESCOc1cc2nc(-n3cc(-c4ccc(S(C)(=O)=O)cc4)cn3)nc(C(F)(F)F)c2cc1OC
InChIInChI=1S/C21H17F3N4O4S/c1-31-17-8-15-16(9-18(17)32-2)26-20(27-19(15)21(22,23)24)28-11-13(10-25-28)12-4-6-14(7-5-12)33(3,29)30/h4-11H,1-3H3
InChIKeyNBKALKPPQZIHAI-UHFFFAOYSA-N
XLogP3.92
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-methoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-7-phenylmethoxy-4-thiophen-3-ylquinazoline
CID 178107748
4-[1-(6,7-dimethoxy-4-thiophen-3-ylquinazolin-2-yl)pyrazol-4-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 162728408
6,7-dimethoxy-2-(4-methylsulfonylphenyl)quinazolin-4-amine
CID 74250739
[4-[1-[4-[6-(dimethylamino)-3-pyridinyl]-6,7-dimethoxyquinazolin-2-yl]pyrazol-4-yl]phenyl]-oxosulfanium
CID 174198576
6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
CID 11433541
1-[4-[6,7-dimethoxy-2-(4-pyridin-3-ylpyrazol-1-yl)quinazolin-4-yl]phenyl]ethanone
CID 162728427
5-(4-chloro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 10094309
3-(4-ethylphenyl)-6-methoxy-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyridine
CID 23355281
6,7-dimethoxy-2-methyl-N-[1-[3-(4-methylsulfonylphenyl)phenyl]ethyl]quinazolin-4-amine
CID 135336379
1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene
CID 121234937
2-[(3S)-3-fluoropyrrolidin-1-yl]-6,7-dimethoxy-4-(1-phenylpyrazol-4-yl)quinazoline
CID 178146084
2-[4-[4-(4-tert-butylphenyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 11204165

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-(trifluoromethyl)quinazoline?
The IUPAC name of 6,7-dimethoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-(trifluoromethyl)quinazoline (CID 178107776) is 6,7-dimethoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-(trifluoromethyl)quinazoline.
What is the SMILES notation for 6,7-dimethoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-(trifluoromethyl)quinazoline?
The canonical SMILES for 6,7-dimethoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-(trifluoromethyl)quinazoline is COc1cc2nc(-n3cc(-c4ccc(S(C)(=O)=O)cc4)cn3)nc(C(F)(F)F)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-(trifluoromethyl)quinazoline?
The InChIKey is NBKALKPPQZIHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4S/c1-31-17-8-15-16(9-18(17)32-2)26-20(27-19(15)21(22,23)24)28-11-13(10-25-28)12-4-6-14(7-5-12)33(3,29)30/h4-11H,1-3H3.
What are the key properties of 6,7-dimethoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-(trifluoromethyl)quinazoline?
6,7-dimethoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-(trifluoromethyl)quinazoline has a molecular weight of 478.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-4-(trifluoromethyl)quinazoline is sourced from PubChem (CID 178107776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).