[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanone

C24H19ClF3N5O — CID 2823699

IUPAC[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2ccccc2)c1C(F)(F)F)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C24H19ClF3N5O/c25-16-6-7-18-20(14-16)29-9-8-21(18)31-10-12-32(13-11-31)23(34)19-15-30-33(22(19)24(26,27)28)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2
InChIKeyHQWWNJBHAKGNIW-UHFFFAOYSA-N
MW485.90 g/mol
LogP5.06
Rot. Bonds3

About [4-(7-chloroquinolin-4-yl)piperazin-1-yl]-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanone

[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 2823699) has the molecular formula C24H19ClF3N5O and a molecular weight of 485.90 g/mol. Its IUPAC name is [4-(7-chloroquinolin-4-yl)piperazin-1-yl]-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID2823699
Molecular FormulaC24H19ClF3N5O
Molecular Weight485.90 g/mol
Exact Mass485.12
IUPAC Name[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2ccccc2)c1C(F)(F)F)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C24H19ClF3N5O/c25-16-6-7-18-20(14-16)29-9-8-21(18)31-10-12-32(13-11-31)23(34)19-15-30-33(22(19)24(26,27)28)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2
InChIKeyHQWWNJBHAKGNIW-UHFFFAOYSA-N
XLogP5.06
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.90
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(7-chloroquinolin-4-yl)piperazin-1-yl]-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of [4-(7-chloroquinolin-4-yl)piperazin-1-yl]-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanone (CID 2823699) is [4-(7-chloroquinolin-4-yl)piperazin-1-yl]-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [4-(7-chloroquinolin-4-yl)piperazin-1-yl]-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for [4-(7-chloroquinolin-4-yl)piperazin-1-yl]-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanone is O=C(c1cnn(-c2ccccc2)c1C(F)(F)F)N1CCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of [4-(7-chloroquinolin-4-yl)piperazin-1-yl]-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is HQWWNJBHAKGNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O/c25-16-6-7-18-20(14-16)29-9-8-21(18)31-10-12-32(13-11-31)23(34)19-15-30-33(22(19)24(26,27)28)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2.
What are the key properties of [4-(7-chloroquinolin-4-yl)piperazin-1-yl]-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 485.90 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-chloroquinolin-4-yl)piperazin-1-yl]-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 2823699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).