5-tert-butyl-N-[1-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide

C22H23ClF3N3O2 — CID 67172768

IUPAC5-tert-butyl-N-[1-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide
SMILESCC(Cc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1)NC(=O)c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C22H23ClF3N3O2/c1-12(27-20(30)17-11-19(29-28-17)21(2,3)4)9-14-6-8-18(31-14)13-5-7-16(23)15(10-13)22(24,25)26/h5-8,10-12H,9H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyGCJWQSUBRILAKL-UHFFFAOYSA-N
MW453.89 g/mol
LogP6.00
Rot. Bonds5

About 5-tert-butyl-N-[1-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[1-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide (PubChem CID 67172768) has the molecular formula C22H23ClF3N3O2 and a molecular weight of 453.89 g/mol. Its IUPAC name is 5-tert-butyl-N-[1-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[1-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide
PubChem CID67172768
Molecular FormulaC22H23ClF3N3O2
Molecular Weight453.89 g/mol
Exact Mass453.14
IUPAC Name5-tert-butyl-N-[1-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide
SMILESCC(Cc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1)NC(=O)c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C22H23ClF3N3O2/c1-12(27-20(30)17-11-19(29-28-17)21(2,3)4)9-14-6-8-18(31-14)13-5-7-16(23)15(10-13)22(24,25)26/h5-8,10-12H,9H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyGCJWQSUBRILAKL-UHFFFAOYSA-N
XLogP6.00
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.89
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[1-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[1-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide (CID 67172768) is 5-tert-butyl-N-[1-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[1-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[1-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide is CC(Cc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1)NC(=O)c1cc(C(C)(C)C)[nH]n1.
What is the InChIKey of 5-tert-butyl-N-[1-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is GCJWQSUBRILAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O2/c1-12(27-20(30)17-11-19(29-28-17)21(2,3)4)9-14-6-8-18(31-14)13-5-7-16(23)15(10-13)22(24,25)26/h5-8,10-12H,9H2,1-4H3,(H,27,30)(H,28,29).
What are the key properties of 5-tert-butyl-N-[1-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[1-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 453.89 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[1-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]propan-2-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 67172768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).