N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(furan-2-yl)propanamide

C18H15ClF3N3O2 — CID 52555202

IUPACN-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(furan-2-yl)propanamide
SMILESCc1cc(NC(=O)CCc2ccco2)n(-c2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C18H15ClF3N3O2/c1-11-9-16(23-17(26)7-5-13-3-2-8-27-13)25(24-11)15-10-12(18(20,21)22)4-6-14(15)19/h2-4,6,8-10H,5,7H2,1H3,(H,23,26)
InChIKeyVHMOJFATEIEWOD-UHFFFAOYSA-N
MW397.78 g/mol
LogP5.02
Rot. Bonds5

About N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(furan-2-yl)propanamide

N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(furan-2-yl)propanamide (PubChem CID 52555202) has the molecular formula C18H15ClF3N3O2 and a molecular weight of 397.78 g/mol. Its IUPAC name is N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(furan-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(furan-2-yl)propanamide
PubChem CID52555202
Molecular FormulaC18H15ClF3N3O2
Molecular Weight397.78 g/mol
Exact Mass397.08
IUPAC NameN-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(furan-2-yl)propanamide
SMILESCc1cc(NC(=O)CCc2ccco2)n(-c2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C18H15ClF3N3O2/c1-11-9-16(23-17(26)7-5-13-3-2-8-27-13)25(24-11)15-10-12(18(20,21)22)4-6-14(15)19/h2-4,6,8-10H,5,7H2,1H3,(H,23,26)
InChIKeyVHMOJFATEIEWOD-UHFFFAOYSA-N
XLogP5.02
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.78
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(furan-2-yl)propanamide?
The IUPAC name of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(furan-2-yl)propanamide (CID 52555202) is N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(furan-2-yl)propanamide.
What is the SMILES notation for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(furan-2-yl)propanamide?
The canonical SMILES for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(furan-2-yl)propanamide is Cc1cc(NC(=O)CCc2ccco2)n(-c2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(furan-2-yl)propanamide?
The InChIKey is VHMOJFATEIEWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O2/c1-11-9-16(23-17(26)7-5-13-3-2-8-27-13)25(24-11)15-10-12(18(20,21)22)4-6-14(15)19/h2-4,6,8-10H,5,7H2,1H3,(H,23,26).
What are the key properties of N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(furan-2-yl)propanamide?
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(furan-2-yl)propanamide has a molecular weight of 397.78 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(furan-2-yl)propanamide is sourced from PubChem (CID 52555202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).