5-[4-(2,4-difluorophenyl)-3-oxobutyl]-1-methyl-7,8-bis(phenylmethoxy)pyrazolo[4,5-c]quinolin-4-one

C35H29F2N3O4 — CID 163431644

IUPAC5-[4-(2,4-difluorophenyl)-3-oxobutyl]-1-methyl-7,8-bis(phenylmethoxy)pyrazolo[4,5-c]quinolin-4-one
SMILESCn1ncc2c(=O)n(CCC(=O)Cc3ccc(F)cc3F)c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3c21
InChIInChI=1S/C35H29F2N3O4/c1-39-34-28-18-32(43-21-23-8-4-2-5-9-23)33(44-22-24-10-6-3-7-11-24)19-31(28)40(35(42)29(34)20-38-39)15-14-27(41)16-25-12-13-26(36)17-30(25)37/h2-13,17-20H,14-16,21-22H2,1H3
InChIKeyTXMQOKXILZNSDY-UHFFFAOYSA-N
MW593.63 g/mol
LogP6.53
Rot. Bonds11

About 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-1-methyl-7,8-bis(phenylmethoxy)pyrazolo[4,5-c]quinolin-4-one

5-[4-(2,4-difluorophenyl)-3-oxobutyl]-1-methyl-7,8-bis(phenylmethoxy)pyrazolo[4,5-c]quinolin-4-one (PubChem CID 163431644) has the molecular formula C35H29F2N3O4 and a molecular weight of 593.63 g/mol. Its IUPAC name is 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-1-methyl-7,8-bis(phenylmethoxy)pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name5-[4-(2,4-difluorophenyl)-3-oxobutyl]-1-methyl-7,8-bis(phenylmethoxy)pyrazolo[4,5-c]quinolin-4-one
PubChem CID163431644
Molecular FormulaC35H29F2N3O4
Molecular Weight593.63 g/mol
Exact Mass593.21
IUPAC Name5-[4-(2,4-difluorophenyl)-3-oxobutyl]-1-methyl-7,8-bis(phenylmethoxy)pyrazolo[4,5-c]quinolin-4-one
SMILESCn1ncc2c(=O)n(CCC(=O)Cc3ccc(F)cc3F)c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3c21
InChIInChI=1S/C35H29F2N3O4/c1-39-34-28-18-32(43-21-23-8-4-2-5-9-23)33(44-22-24-10-6-3-7-11-24)19-31(28)40(35(42)29(34)20-38-39)15-14-27(41)16-25-12-13-26(36)17-30(25)37/h2-13,17-20H,14-16,21-22H2,1H3
InChIKeyTXMQOKXILZNSDY-UHFFFAOYSA-N
XLogP6.53
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-difluorophenyl)-3-[1-methyl-4-oxo-7,8-bis(phenylmethoxy)pyrazolo[4,5-c]quinolin-5-yl]propanamide
CID 162504782
7-fluoro-5-[4-(2-fluorophenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one
CID 163571056
7-fluoro-5-[4-(4-methoxy-3-pyridinyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one
CID 163686732
5-[4-(2,4-difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;7-fluoro-5-[4-(2-fluoro-4-trimethylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;2-fluoro-4-iodoaniline;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;2-fluoro-4-trimethylstannylaniline
CID 163776637
1-methyl-4-phenylmethoxyindazole
CID 143030970
1-(2,4-difluorophenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62196384
7-[(4-fluoro-2-phenylmethoxyphenyl)methyl]-4-hydroxy-N-(methoxymethyl)-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
CID 54679117
(3-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46684709
2-[(2,4-difluorophenyl)methoxy]benzoic acid
CID 62198104
(3S)-N-[(2,4-difluorophenyl)methyl]-6-methyl-8,11-dioxo-10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 67977420
2-[5-[[4-[(2,4-difluorophenyl)methoxy]-3-phenylmethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3010550
1-methyl-5-[(3-phenylmethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 47085998

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-1-methyl-7,8-bis(phenylmethoxy)pyrazolo[4,5-c]quinolin-4-one?
The IUPAC name of 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-1-methyl-7,8-bis(phenylmethoxy)pyrazolo[4,5-c]quinolin-4-one (CID 163431644) is 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-1-methyl-7,8-bis(phenylmethoxy)pyrazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-1-methyl-7,8-bis(phenylmethoxy)pyrazolo[4,5-c]quinolin-4-one?
The canonical SMILES for 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-1-methyl-7,8-bis(phenylmethoxy)pyrazolo[4,5-c]quinolin-4-one is Cn1ncc2c(=O)n(CCC(=O)Cc3ccc(F)cc3F)c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3c21.
What is the InChIKey of 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-1-methyl-7,8-bis(phenylmethoxy)pyrazolo[4,5-c]quinolin-4-one?
The InChIKey is TXMQOKXILZNSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F2N3O4/c1-39-34-28-18-32(43-21-23-8-4-2-5-9-23)33(44-22-24-10-6-3-7-11-24)19-31(28)40(35(42)29(34)20-38-39)15-14-27(41)16-25-12-13-26(36)17-30(25)37/h2-13,17-20H,14-16,21-22H2,1H3.
What are the key properties of 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-1-methyl-7,8-bis(phenylmethoxy)pyrazolo[4,5-c]quinolin-4-one?
5-[4-(2,4-difluorophenyl)-3-oxobutyl]-1-methyl-7,8-bis(phenylmethoxy)pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 593.63 g/mol, XLogP of 6.53, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,4-difluorophenyl)-3-oxobutyl]-1-methyl-7,8-bis(phenylmethoxy)pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 163431644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).