3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide

C22H16F3N5O3 — CID 19513379

IUPAC3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C22H16F3N5O3/c23-22(24,25)15-3-1-2-13(6-15)10-30-11-16(9-26-30)27-21(31)18-8-17(28-29-18)14-4-5-19-20(7-14)33-12-32-19/h1-9,11H,10,12H2,(H,27,31)(H,28,29)
InChIKeyPMEUVIKRDBDGFE-UHFFFAOYSA-N
MW455.40 g/mol
LogP4.32
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide (PubChem CID 19513379) has the molecular formula C22H16F3N5O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
PubChem CID19513379
Molecular FormulaC22H16F3N5O3
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C22H16F3N5O3/c23-22(24,25)15-3-1-2-13(6-15)10-30-11-16(9-26-30)27-21(31)18-8-17(28-29-18)14-4-5-19-20(7-14)33-12-32-19/h1-9,11H,10,12H2,(H,27,31)(H,28,29)
InChIKeyPMEUVIKRDBDGFE-UHFFFAOYSA-N
XLogP4.32
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19513484
4-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346921
4-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346964
2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19346859
4-iodo-1-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19262047
3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19513308
3-(4-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19509312
2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-3-carboxamide
CID 35761745
N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 46091589
2,4-dichloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346965
2,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346909
4-chloro-1-ethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19263426

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide (CID 19513379) is 3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide is O=C(Nc1cnn(Cc2cccc(C(F)(F)F)c2)c1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is PMEUVIKRDBDGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3/c23-22(24,25)15-3-1-2-13(6-15)10-30-11-16(9-26-30)27-21(31)18-8-17(28-29-18)14-4-5-19-20(7-14)33-12-32-19/h1-9,11H,10,12H2,(H,27,31)(H,28,29).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 455.40 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19513379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).