3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]propanamide

C20H17Cl2F3N6O — CID 6416419

IUPAC3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]propanamide
SMILESO=C(CCn1nc(C(F)(F)F)c(Cl)c1C1CC1)Nc1ccc(Nc2ccc(Cl)nn2)cc1
InChIInChI=1S/C20H17Cl2F3N6O/c21-14-7-8-15(29-28-14)26-12-3-5-13(6-4-12)27-16(32)9-10-31-18(11-1-2-11)17(22)19(30-31)20(23,24)25/h3-8,11H,1-2,9-10H2,(H,26,29)(H,27,32)
InChIKeyUVFBEGCQUYZVLD-UHFFFAOYSA-N
MW485.30 g/mol
LogP5.65
Rot. Bonds7

About 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]propanamide

3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]propanamide (PubChem CID 6416419) has the molecular formula C20H17Cl2F3N6O and a molecular weight of 485.30 g/mol. Its IUPAC name is 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]propanamide.

Molecular Properties

Compound Name3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]propanamide
PubChem CID6416419
Molecular FormulaC20H17Cl2F3N6O
Molecular Weight485.30 g/mol
Exact Mass484.08
IUPAC Name3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]propanamide
SMILESO=C(CCn1nc(C(F)(F)F)c(Cl)c1C1CC1)Nc1ccc(Nc2ccc(Cl)nn2)cc1
InChIInChI=1S/C20H17Cl2F3N6O/c21-14-7-8-15(29-28-14)26-12-3-5-13(6-4-12)27-16(32)9-10-31-18(11-1-2-11)17(22)19(30-31)20(23,24)25/h3-8,11H,1-2,9-10H2,(H,26,29)(H,27,32)
InChIKeyUVFBEGCQUYZVLD-UHFFFAOYSA-N
XLogP5.65
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.30
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]propanamide?
The IUPAC name of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]propanamide (CID 6416419) is 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]propanamide.
What is the SMILES notation for 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]propanamide?
The canonical SMILES for 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]propanamide is O=C(CCn1nc(C(F)(F)F)c(Cl)c1C1CC1)Nc1ccc(Nc2ccc(Cl)nn2)cc1.
What is the InChIKey of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]propanamide?
The InChIKey is UVFBEGCQUYZVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N6O/c21-14-7-8-15(29-28-14)26-12-3-5-13(6-4-12)27-16(32)9-10-31-18(11-1-2-11)17(22)19(30-31)20(23,24)25/h3-8,11H,1-2,9-10H2,(H,26,29)(H,27,32).
What are the key properties of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]propanamide?
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]propanamide has a molecular weight of 485.30 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]propanamide is sourced from PubChem (CID 6416419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).