2-[[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one

C25H22ClN5O3 — CID 135968891

IUPAC2-[[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one
SMILESCN(CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C25H22ClN5O3/c1-30(14-23-27-19-6-3-2-5-18(19)25(33)28-23)15-24(32)31-21(22-7-4-12-34-22)13-20(29-31)16-8-10-17(26)11-9-16/h2-12,21H,13-15H2,1H3,(H,27,28,33)/t21-/m1/s1
InChIKeyCDTZLCAVPBLFMT-OAQYLSRUSA-N
MW475.94 g/mol
LogP3.98
Rot. Bonds6

About 2-[[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one

2-[[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one (PubChem CID 135968891) has the molecular formula C25H22ClN5O3 and a molecular weight of 475.94 g/mol. Its IUPAC name is 2-[[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one
PubChem CID135968891
Molecular FormulaC25H22ClN5O3
Molecular Weight475.94 g/mol
Exact Mass475.14
IUPAC Name2-[[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one
SMILESCN(CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C25H22ClN5O3/c1-30(14-23-27-19-6-3-2-5-18(19)25(33)28-23)15-24(32)31-21(22-7-4-12-34-22)13-20(29-31)16-8-10-17(26)11-9-16/h2-12,21H,13-15H2,1H3,(H,27,28,33)/t21-/m1/s1
InChIKeyCDTZLCAVPBLFMT-OAQYLSRUSA-N
XLogP3.98
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.94
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone
CID 8965838
2-[[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 55387403
2-[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-propylacetamide
CID 9302999
2-[[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 55354311
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 8007976
4-[(3S)-5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136902592
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 4273295
3-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one
CID 136718228
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3791502
N-[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-sulfonamide
CID 41119151
3-[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-diethylimidazolidine-2,4-dione
CID 3940835
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510900

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one (CID 135968891) is 2-[[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one is CN(CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one?
The InChIKey is CDTZLCAVPBLFMT-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H22ClN5O3/c1-30(14-23-27-19-6-3-2-5-18(19)25(33)28-23)15-24(32)31-21(22-7-4-12-34-22)13-20(29-31)16-8-10-17(26)11-9-16/h2-12,21H,13-15H2,1H3,(H,27,28,33)/t21-/m1/s1.
What are the key properties of 2-[[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one?
2-[[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one has a molecular weight of 475.94 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135968891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).