6-chloro-2-(2,3-dichlorophenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinazoline-4-carboxamide

C23H20Cl3N5O — CID 164767163

IUPAC6-chloro-2-(2,3-dichlorophenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinazoline-4-carboxamide
SMILESCCn1ncc(CN(C)C(=O)c2nc(-c3cccc(Cl)c3Cl)nc3ccc(Cl)cc23)c1C
InChIInChI=1S/C23H20Cl3N5O/c1-4-31-13(2)14(11-27-31)12-30(3)23(32)21-17-10-15(24)8-9-19(17)28-22(29-21)16-6-5-7-18(25)20(16)26/h5-11H,4,12H2,1-3H3
InChIKeyIFTIGIYYQZFGJZ-UHFFFAOYSA-N
MW488.81 g/mol
LogP6.05
Rot. Bonds5

About 6-chloro-2-(2,3-dichlorophenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinazoline-4-carboxamide

6-chloro-2-(2,3-dichlorophenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinazoline-4-carboxamide (PubChem CID 164767163) has the molecular formula C23H20Cl3N5O and a molecular weight of 488.81 g/mol. Its IUPAC name is 6-chloro-2-(2,3-dichlorophenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinazoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-(2,3-dichlorophenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinazoline-4-carboxamide
PubChem CID164767163
Molecular FormulaC23H20Cl3N5O
Molecular Weight488.81 g/mol
Exact Mass487.07
IUPAC Name6-chloro-2-(2,3-dichlorophenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinazoline-4-carboxamide
SMILESCCn1ncc(CN(C)C(=O)c2nc(-c3cccc(Cl)c3Cl)nc3ccc(Cl)cc23)c1C
InChIInChI=1S/C23H20Cl3N5O/c1-4-31-13(2)14(11-27-31)12-30(3)23(32)21-17-10-15(24)8-9-19(17)28-22(29-21)16-6-5-7-18(25)20(16)26/h5-11H,4,12H2,1-3H3
InChIKeyIFTIGIYYQZFGJZ-UHFFFAOYSA-N
XLogP6.05
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.81
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2,3-dichlorophenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinazoline-4-carboxamide?
The IUPAC name of 6-chloro-2-(2,3-dichlorophenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinazoline-4-carboxamide (CID 164767163) is 6-chloro-2-(2,3-dichlorophenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinazoline-4-carboxamide.
What is the SMILES notation for 6-chloro-2-(2,3-dichlorophenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinazoline-4-carboxamide?
The canonical SMILES for 6-chloro-2-(2,3-dichlorophenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinazoline-4-carboxamide is CCn1ncc(CN(C)C(=O)c2nc(-c3cccc(Cl)c3Cl)nc3ccc(Cl)cc23)c1C.
What is the InChIKey of 6-chloro-2-(2,3-dichlorophenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinazoline-4-carboxamide?
The InChIKey is IFTIGIYYQZFGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3N5O/c1-4-31-13(2)14(11-27-31)12-30(3)23(32)21-17-10-15(24)8-9-19(17)28-22(29-21)16-6-5-7-18(25)20(16)26/h5-11H,4,12H2,1-3H3.
What are the key properties of 6-chloro-2-(2,3-dichlorophenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinazoline-4-carboxamide?
6-chloro-2-(2,3-dichlorophenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinazoline-4-carboxamide has a molecular weight of 488.81 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2,3-dichlorophenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinazoline-4-carboxamide is sourced from PubChem (CID 164767163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).