7-[2-chloro-6-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4aH-quinazoline-2,4-dione

C30H21ClF3N5O2 — CID 171902788

IUPAC7-[2-chloro-6-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4aH-quinazoline-2,4-dione
SMILESCCCn1cc(-c2cccc(Cl)c2C2=CC3=NC(=O)N(c4cncc5ccccc45)C(=O)C3C=C2)c(C(F)(F)F)n1
InChIInChI=1S/C30H21ClF3N5O2/c1-2-12-38-16-22(27(37-38)30(32,33)34)20-8-5-9-23(31)26(20)17-10-11-21-24(13-17)36-29(41)39(28(21)40)25-15-35-14-18-6-3-4-7-19(18)25/h3-11,13-16,21H,2,12H2,1H3
InChIKeyIFSUPQAQXSURFJ-UHFFFAOYSA-N
MW575.98 g/mol
LogP7.36
Rot. Bonds5

About 7-[2-chloro-6-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4aH-quinazoline-2,4-dione

7-[2-chloro-6-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4aH-quinazoline-2,4-dione (PubChem CID 171902788) has the molecular formula C30H21ClF3N5O2 and a molecular weight of 575.98 g/mol. Its IUPAC name is 7-[2-chloro-6-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4aH-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-6-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4aH-quinazoline-2,4-dione
PubChem CID171902788
Molecular FormulaC30H21ClF3N5O2
Molecular Weight575.98 g/mol
Exact Mass575.13
IUPAC Name7-[2-chloro-6-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4aH-quinazoline-2,4-dione
SMILESCCCn1cc(-c2cccc(Cl)c2C2=CC3=NC(=O)N(c4cncc5ccccc45)C(=O)C3C=C2)c(C(F)(F)F)n1
InChIInChI=1S/C30H21ClF3N5O2/c1-2-12-38-16-22(27(37-38)30(32,33)34)20-8-5-9-23(31)26(20)17-10-11-21-24(13-17)36-29(41)39(28(21)40)25-15-35-14-18-6-3-4-7-19(18)25/h3-11,13-16,21H,2,12H2,1H3
InChIKeyIFSUPQAQXSURFJ-UHFFFAOYSA-N
XLogP7.36
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.98
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-6-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4aH-quinazoline-2,4-dione?
The IUPAC name of 7-[2-chloro-6-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4aH-quinazoline-2,4-dione (CID 171902788) is 7-[2-chloro-6-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4aH-quinazoline-2,4-dione.
What is the SMILES notation for 7-[2-chloro-6-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4aH-quinazoline-2,4-dione?
The canonical SMILES for 7-[2-chloro-6-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4aH-quinazoline-2,4-dione is CCCn1cc(-c2cccc(Cl)c2C2=CC3=NC(=O)N(c4cncc5ccccc45)C(=O)C3C=C2)c(C(F)(F)F)n1.
What is the InChIKey of 7-[2-chloro-6-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4aH-quinazoline-2,4-dione?
The InChIKey is IFSUPQAQXSURFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF3N5O2/c1-2-12-38-16-22(27(37-38)30(32,33)34)20-8-5-9-23(31)26(20)17-10-11-21-24(13-17)36-29(41)39(28(21)40)25-15-35-14-18-6-3-4-7-19(18)25/h3-11,13-16,21H,2,12H2,1H3.
What are the key properties of 7-[2-chloro-6-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4aH-quinazoline-2,4-dione?
7-[2-chloro-6-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4aH-quinazoline-2,4-dione has a molecular weight of 575.98 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-6-[1-propyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4aH-quinazoline-2,4-dione is sourced from PubChem (CID 171902788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).