1-(4-fluorophenyl)-N-[4-methyl-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-methylsulfanylpyrazole-3-carboxamide

C27H22FN5O3S — CID 166467990

IUPAC1-(4-fluorophenyl)-N-[4-methyl-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-methylsulfanylpyrazole-3-carboxamide
SMILESCSc1cc(C(=O)Nc2ccc(C)c(Oc3ccc4ncn(C)c(=O)c4c3)c2)nn1-c1ccc(F)cc1
InChIInChI=1S/C27H22FN5O3S/c1-16-4-7-18(12-24(16)36-20-10-11-22-21(13-20)27(35)32(2)15-29-22)30-26(34)23-14-25(37-3)33(31-23)19-8-5-17(28)6-9-19/h4-15H,1-3H3,(H,30,34)
InChIKeyIFZPXUJCINYVQM-UHFFFAOYSA-N
MW515.57 g/mol
LogP5.33
Rot. Bonds6

About 1-(4-fluorophenyl)-N-[4-methyl-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-methylsulfanylpyrazole-3-carboxamide

1-(4-fluorophenyl)-N-[4-methyl-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-methylsulfanylpyrazole-3-carboxamide (PubChem CID 166467990) has the molecular formula C27H22FN5O3S and a molecular weight of 515.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[4-methyl-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-methylsulfanylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[4-methyl-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-methylsulfanylpyrazole-3-carboxamide
PubChem CID166467990
Molecular FormulaC27H22FN5O3S
Molecular Weight515.57 g/mol
Exact Mass515.14
IUPAC Name1-(4-fluorophenyl)-N-[4-methyl-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-methylsulfanylpyrazole-3-carboxamide
SMILESCSc1cc(C(=O)Nc2ccc(C)c(Oc3ccc4ncn(C)c(=O)c4c3)c2)nn1-c1ccc(F)cc1
InChIInChI=1S/C27H22FN5O3S/c1-16-4-7-18(12-24(16)36-20-10-11-22-21(13-20)27(35)32(2)15-29-22)30-26(34)23-14-25(37-3)33(31-23)19-8-5-17(28)6-9-19/h4-15H,1-3H3,(H,30,34)
InChIKeyIFZPXUJCINYVQM-UHFFFAOYSA-N
XLogP5.33
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-fluoro-4-[[1-(4-fluorophenyl)-5-methylsulfanylpyrazole-3-carbonyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 167311152
4-fluoro-3-methyl-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide
CID 174524895
3-(2-methoxyphenyl)-N-(3-methyl-4-oxoquinazolin-6-yl)-1H-pyrazole-5-carboxamide
CID 75489933
1-(4-fluorophenyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrazole-3-carboxamide
CID 166467832
6-fluoro-N-(3-methyl-4-oxoquinazolin-7-yl)naphthalene-1-carboxamide
CID 167968893
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CID 167831436
N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxamide
CID 46229583
6-(4-aminophenoxy)-3-methylquinazolin-4-one
CID 25112229
[3-[[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]carbamoyl]phenyl]methanesulfinic acid
CID 174524883
N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 26245553
N-(3-chloro-4-methylphenyl)-1-(4-fluorophenyl)-3-methyl-4-oxo-7H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 135853420
methyl 3-[(4-fluorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylate
CID 5303442

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[4-methyl-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-methylsulfanylpyrazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[4-methyl-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-methylsulfanylpyrazole-3-carboxamide (CID 166467990) is 1-(4-fluorophenyl)-N-[4-methyl-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-methylsulfanylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[4-methyl-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-methylsulfanylpyrazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[4-methyl-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-methylsulfanylpyrazole-3-carboxamide is CSc1cc(C(=O)Nc2ccc(C)c(Oc3ccc4ncn(C)c(=O)c4c3)c2)nn1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[4-methyl-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-methylsulfanylpyrazole-3-carboxamide?
The InChIKey is IFZPXUJCINYVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O3S/c1-16-4-7-18(12-24(16)36-20-10-11-22-21(13-20)27(35)32(2)15-29-22)30-26(34)23-14-25(37-3)33(31-23)19-8-5-17(28)6-9-19/h4-15H,1-3H3,(H,30,34).
What are the key properties of 1-(4-fluorophenyl)-N-[4-methyl-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-methylsulfanylpyrazole-3-carboxamide?
1-(4-fluorophenyl)-N-[4-methyl-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-methylsulfanylpyrazole-3-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[4-methyl-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-methylsulfanylpyrazole-3-carboxamide is sourced from PubChem (CID 166467990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).