3,5-dichloro-4-hydroxy-N-[4-oxo-3-[(1-phenylpyrazol-3-yl)methyl]quinazolin-5-yl]benzamide

C25H17Cl2N5O3 — CID 163301027

IUPAC3,5-dichloro-4-hydroxy-N-[4-oxo-3-[(1-phenylpyrazol-3-yl)methyl]quinazolin-5-yl]benzamide
SMILESO=C(Nc1cccc2ncn(Cc3ccn(-c4ccccc4)n3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C25H17Cl2N5O3/c26-18-11-15(12-19(27)23(18)33)24(34)29-21-8-4-7-20-22(21)25(35)31(14-28-20)13-16-9-10-32(30-16)17-5-2-1-3-6-17/h1-12,14,33H,13H2,(H,29,34)
InChIKeyPEZFJHJVVLOUKZ-UHFFFAOYSA-N
MW506.35 g/mol
LogP4.90
Rot. Bonds5

About 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[(1-phenylpyrazol-3-yl)methyl]quinazolin-5-yl]benzamide

3,5-dichloro-4-hydroxy-N-[4-oxo-3-[(1-phenylpyrazol-3-yl)methyl]quinazolin-5-yl]benzamide (PubChem CID 163301027) has the molecular formula C25H17Cl2N5O3 and a molecular weight of 506.35 g/mol. Its IUPAC name is 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[(1-phenylpyrazol-3-yl)methyl]quinazolin-5-yl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-4-hydroxy-N-[4-oxo-3-[(1-phenylpyrazol-3-yl)methyl]quinazolin-5-yl]benzamide
PubChem CID163301027
Molecular FormulaC25H17Cl2N5O3
Molecular Weight506.35 g/mol
Exact Mass505.07
IUPAC Name3,5-dichloro-4-hydroxy-N-[4-oxo-3-[(1-phenylpyrazol-3-yl)methyl]quinazolin-5-yl]benzamide
SMILESO=C(Nc1cccc2ncn(Cc3ccn(-c4ccccc4)n3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C25H17Cl2N5O3/c26-18-11-15(12-19(27)23(18)33)24(34)29-21-8-4-7-20-22(21)25(35)31(14-28-20)13-16-9-10-32(30-16)17-5-2-1-3-6-17/h1-12,14,33H,13H2,(H,29,34)
InChIKeyPEZFJHJVVLOUKZ-UHFFFAOYSA-N
XLogP4.90
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.35
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US20230278981, Example 52
CID 163301018
Hsd17B13-IN-34
CID 163301026
US20230278981, Example 172
CID 163301028
US20230278981, Example 56
CID 163301043
US20230278981, Example 137
CID 163301044
US20230278981, Example 166
CID 163301047
US20230278981, Example 13
CID 163301066
US20230278981, Example 130
CID 163301067
US20230278981, Example 190
CID 163301076
Hsd17B13-IN-66
CID 163301096
US20230278981, Example 105
CID 163301104
US20230278981, Example 62
CID 163301112

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[(1-phenylpyrazol-3-yl)methyl]quinazolin-5-yl]benzamide?
The IUPAC name of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[(1-phenylpyrazol-3-yl)methyl]quinazolin-5-yl]benzamide (CID 163301027) is 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[(1-phenylpyrazol-3-yl)methyl]quinazolin-5-yl]benzamide.
What is the SMILES notation for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[(1-phenylpyrazol-3-yl)methyl]quinazolin-5-yl]benzamide?
The canonical SMILES for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[(1-phenylpyrazol-3-yl)methyl]quinazolin-5-yl]benzamide is O=C(Nc1cccc2ncn(Cc3ccn(-c4ccccc4)n3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[(1-phenylpyrazol-3-yl)methyl]quinazolin-5-yl]benzamide?
The InChIKey is PEZFJHJVVLOUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N5O3/c26-18-11-15(12-19(27)23(18)33)24(34)29-21-8-4-7-20-22(21)25(35)31(14-28-20)13-16-9-10-32(30-16)17-5-2-1-3-6-17/h1-12,14,33H,13H2,(H,29,34).
What are the key properties of 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[(1-phenylpyrazol-3-yl)methyl]quinazolin-5-yl]benzamide?
3,5-dichloro-4-hydroxy-N-[4-oxo-3-[(1-phenylpyrazol-3-yl)methyl]quinazolin-5-yl]benzamide has a molecular weight of 506.35 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-hydroxy-N-[4-oxo-3-[(1-phenylpyrazol-3-yl)methyl]quinazolin-5-yl]benzamide is sourced from PubChem (CID 163301027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).