N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-3,5-dichloro-4-hydroxybenzamide

C23H21Cl2N5O3 — CID 163301018

IUPACN-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-3,5-dichloro-4-hydroxybenzamide
SMILESCC(C)(C)n1ccc(Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(Cl)c4)c3c2=O)n1
InChIInChI=1S/C23H21Cl2N5O3/c1-23(2,3)30-8-7-14(28-30)11-29-12-26-17-5-4-6-18(19(17)22(29)33)27-21(32)13-9-15(24)20(31)16(25)10-13/h4-10,12,31H,11H2,1-3H3,(H,27,32)
InChIKeyNDSPCTVLJBGZJF-UHFFFAOYSA-N
MW486.36 g/mol
LogP4.66
Rot. Bonds4

About N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-3,5-dichloro-4-hydroxybenzamide

N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-3,5-dichloro-4-hydroxybenzamide (PubChem CID 163301018) has the molecular formula C23H21Cl2N5O3 and a molecular weight of 486.36 g/mol. Its IUPAC name is N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-3,5-dichloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-3,5-dichloro-4-hydroxybenzamide
PubChem CID163301018
Molecular FormulaC23H21Cl2N5O3
Molecular Weight486.36 g/mol
Exact Mass485.10
IUPAC NameN-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-3,5-dichloro-4-hydroxybenzamide
SMILESCC(C)(C)n1ccc(Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(Cl)c4)c3c2=O)n1
InChIInChI=1S/C23H21Cl2N5O3/c1-23(2,3)30-8-7-14(28-30)11-29-12-26-17-5-4-6-18(19(17)22(29)33)27-21(32)13-9-15(24)20(31)16(25)10-13/h4-10,12,31H,11H2,1-3H3,(H,27,32)
InChIKeyNDSPCTVLJBGZJF-UHFFFAOYSA-N
XLogP4.66
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-3,5-dichloro-4-hydroxybenzamide?
The IUPAC name of N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-3,5-dichloro-4-hydroxybenzamide (CID 163301018) is N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-3,5-dichloro-4-hydroxybenzamide.
What is the SMILES notation for N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-3,5-dichloro-4-hydroxybenzamide?
The canonical SMILES for N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-3,5-dichloro-4-hydroxybenzamide is CC(C)(C)n1ccc(Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(Cl)c4)c3c2=O)n1.
What is the InChIKey of N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-3,5-dichloro-4-hydroxybenzamide?
The InChIKey is NDSPCTVLJBGZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O3/c1-23(2,3)30-8-7-14(28-30)11-29-12-26-17-5-4-6-18(19(17)22(29)33)27-21(32)13-9-15(24)20(31)16(25)10-13/h4-10,12,31H,11H2,1-3H3,(H,27,32).
What are the key properties of N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-3,5-dichloro-4-hydroxybenzamide?
N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-3,5-dichloro-4-hydroxybenzamide has a molecular weight of 486.36 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-tert-butylpyrazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-3,5-dichloro-4-hydroxybenzamide is sourced from PubChem (CID 163301018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).