6-chloro-2-[(3R)-3-(2-chloro-6-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline

C27H17Cl2FN4S — CID 98159431

IUPAC6-chloro-2-[(3R)-3-(2-chloro-6-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
SMILESFc1cccc(Cl)c1[C@H]1CC(c2cccs2)=NN1c1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C27H17Cl2FN4S/c28-17-11-12-21-18(14-17)26(16-6-2-1-3-7-16)32-27(31-21)34-23(25-19(29)8-4-9-20(25)30)15-22(33-34)24-10-5-13-35-24/h1-14,23H,15H2/t23-/m1/s1
InChIKeyGNHJPJJUJNZCTD-HSZRJFAPSA-N
MW519.43 g/mol
LogP8.16
Rot. Bonds4

About 6-chloro-2-[(3R)-3-(2-chloro-6-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline

6-chloro-2-[(3R)-3-(2-chloro-6-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline (PubChem CID 98159431) has the molecular formula C27H17Cl2FN4S and a molecular weight of 519.43 g/mol. Its IUPAC name is 6-chloro-2-[(3R)-3-(2-chloro-6-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline.

Molecular Properties

Compound Name6-chloro-2-[(3R)-3-(2-chloro-6-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
PubChem CID98159431
Molecular FormulaC27H17Cl2FN4S
Molecular Weight519.43 g/mol
Exact Mass518.05
IUPAC Name6-chloro-2-[(3R)-3-(2-chloro-6-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
SMILESFc1cccc(Cl)c1[C@H]1CC(c2cccs2)=NN1c1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C27H17Cl2FN4S/c28-17-11-12-21-18(14-17)26(16-6-2-1-3-7-16)32-27(31-21)34-23(25-19(29)8-4-9-20(25)30)15-22(33-34)24-10-5-13-35-24/h1-14,23H,15H2/t23-/m1/s1
InChIKeyGNHJPJJUJNZCTD-HSZRJFAPSA-N
XLogP8.16
TPSA41.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.43
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3R)-3-(2-chloro-6-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?
The IUPAC name of 6-chloro-2-[(3R)-3-(2-chloro-6-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline (CID 98159431) is 6-chloro-2-[(3R)-3-(2-chloro-6-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline.
What is the SMILES notation for 6-chloro-2-[(3R)-3-(2-chloro-6-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?
The canonical SMILES for 6-chloro-2-[(3R)-3-(2-chloro-6-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline is Fc1cccc(Cl)c1[C@H]1CC(c2cccs2)=NN1c1nc(-c2ccccc2)c2cc(Cl)ccc2n1.
What is the InChIKey of 6-chloro-2-[(3R)-3-(2-chloro-6-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?
The InChIKey is GNHJPJJUJNZCTD-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H17Cl2FN4S/c28-17-11-12-21-18(14-17)26(16-6-2-1-3-7-16)32-27(31-21)34-23(25-19(29)8-4-9-20(25)30)15-22(33-34)24-10-5-13-35-24/h1-14,23H,15H2/t23-/m1/s1.
What are the key properties of 6-chloro-2-[(3R)-3-(2-chloro-6-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?
6-chloro-2-[(3R)-3-(2-chloro-6-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline has a molecular weight of 519.43 g/mol, XLogP of 8.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(3R)-3-(2-chloro-6-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline is sourced from PubChem (CID 98159431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).