8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylquinazolin-4-one

C18H10Cl2F3N5O — CID 57437790

IUPAC8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylquinazolin-4-one
SMILESCn1c(-c2cc(C(F)(F)F)nn2-c2ncccc2Cl)nc2c(Cl)cccc2c1=O
InChIInChI=1S/C18H10Cl2F3N5O/c1-27-16(25-14-9(17(27)29)4-2-5-10(14)19)12-8-13(18(21,22)23)26-28(12)15-11(20)6-3-7-24-15/h2-8H,1H3
InChIKeyZRKAWSQRYNFCME-UHFFFAOYSA-N
MW440.21 g/mol
LogP4.51
Rot. Bonds2

About 8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylquinazolin-4-one

8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylquinazolin-4-one (PubChem CID 57437790) has the molecular formula C18H10Cl2F3N5O and a molecular weight of 440.21 g/mol. Its IUPAC name is 8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylquinazolin-4-one
PubChem CID57437790
Molecular FormulaC18H10Cl2F3N5O
Molecular Weight440.21 g/mol
Exact Mass439.02
IUPAC Name8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylquinazolin-4-one
SMILESCn1c(-c2cc(C(F)(F)F)nn2-c2ncccc2Cl)nc2c(Cl)cccc2c1=O
InChIInChI=1S/C18H10Cl2F3N5O/c1-27-16(25-14-9(17(27)29)4-2-5-10(14)19)12-8-13(18(21,22)23)26-28(12)15-11(20)6-3-7-24-15/h2-8H,1H3
InChIKeyZRKAWSQRYNFCME-UHFFFAOYSA-N
XLogP4.51
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.21
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylquinazolin-4-one?
The IUPAC name of 8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylquinazolin-4-one (CID 57437790) is 8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylquinazolin-4-one.
What is the SMILES notation for 8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylquinazolin-4-one?
The canonical SMILES for 8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylquinazolin-4-one is Cn1c(-c2cc(C(F)(F)F)nn2-c2ncccc2Cl)nc2c(Cl)cccc2c1=O.
What is the InChIKey of 8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylquinazolin-4-one?
The InChIKey is ZRKAWSQRYNFCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2F3N5O/c1-27-16(25-14-9(17(27)29)4-2-5-10(14)19)12-8-13(18(21,22)23)26-28(12)15-11(20)6-3-7-24-15/h2-8H,1H3.
What are the key properties of 8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylquinazolin-4-one?
8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylquinazolin-4-one has a molecular weight of 440.21 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-methylquinazolin-4-one is sourced from PubChem (CID 57437790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).