3,5-dichloro-N-[3-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide

C25H16Cl2FN5O3 — CID 163301215

IUPAC3,5-dichloro-N-[3-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
SMILESO=C(Nc1cccc2ncn(Cc3ccn(-c4ccccc4F)n3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C25H16Cl2FN5O3/c26-16-10-14(11-17(27)23(16)34)24(35)30-20-6-3-5-19-22(20)25(36)32(13-29-19)12-15-8-9-33(31-15)21-7-2-1-4-18(21)28/h1-11,13,34H,12H2,(H,30,35)
InChIKeyHFMBTNIIAHHRKR-UHFFFAOYSA-N
MW524.34 g/mol
LogP5.03
Rot. Bonds5

About 3,5-dichloro-N-[3-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide

3,5-dichloro-N-[3-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide (PubChem CID 163301215) has the molecular formula C25H16Cl2FN5O3 and a molecular weight of 524.34 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
PubChem CID163301215
Molecular FormulaC25H16Cl2FN5O3
Molecular Weight524.34 g/mol
Exact Mass523.06
IUPAC Name3,5-dichloro-N-[3-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
SMILESO=C(Nc1cccc2ncn(Cc3ccn(-c4ccccc4F)n3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C25H16Cl2FN5O3/c26-16-10-14(11-17(27)23(16)34)24(35)30-20-6-3-5-19-22(20)25(36)32(13-29-19)12-15-8-9-33(31-15)21-7-2-1-4-18(21)28/h1-11,13,34H,12H2,(H,30,35)
InChIKeyHFMBTNIIAHHRKR-UHFFFAOYSA-N
XLogP5.03
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.34
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The IUPAC name of 3,5-dichloro-N-[3-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide (CID 163301215) is 3,5-dichloro-N-[3-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[3-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[3-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide is O=C(Nc1cccc2ncn(Cc3ccn(-c4ccccc4F)n3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[3-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The InChIKey is HFMBTNIIAHHRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2FN5O3/c26-16-10-14(11-17(27)23(16)34)24(35)30-20-6-3-5-19-22(20)25(36)32(13-29-19)12-15-8-9-33(31-15)21-7-2-1-4-18(21)28/h1-11,13,34H,12H2,(H,30,35).
What are the key properties of 3,5-dichloro-N-[3-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
3,5-dichloro-N-[3-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide has a molecular weight of 524.34 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[3-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide is sourced from PubChem (CID 163301215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).