4-(cyclopropylamino)-3-nitro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide

C20H16F3N5O3 — CID 55610765

IUPAC4-(cyclopropylamino)-3-nitro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(-n2cccn2)cc1C(F)(F)F)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16F3N5O3/c21-20(22,23)15-11-14(27-9-1-8-24-27)5-7-16(15)26-19(29)12-2-6-17(25-13-3-4-13)18(10-12)28(30)31/h1-2,5-11,13,25H,3-4H2,(H,26,29)
InChIKeyYBIOAQQELCKYCR-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.63
Rot. Bonds6

About 4-(cyclopropylamino)-3-nitro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide

4-(cyclopropylamino)-3-nitro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide (PubChem CID 55610765) has the molecular formula C20H16F3N5O3 and a molecular weight of 431.37 g/mol. Its IUPAC name is 4-(cyclopropylamino)-3-nitro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-3-nitro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide
PubChem CID55610765
Molecular FormulaC20H16F3N5O3
Molecular Weight431.37 g/mol
Exact Mass431.12
IUPAC Name4-(cyclopropylamino)-3-nitro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(-n2cccn2)cc1C(F)(F)F)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16F3N5O3/c21-20(22,23)15-11-14(27-9-1-8-24-27)5-7-16(15)26-19(29)12-2-6-17(25-13-3-4-13)18(10-12)28(30)31/h1-2,5-11,13,25H,3-4H2,(H,26,29)
InChIKeyYBIOAQQELCKYCR-UHFFFAOYSA-N
XLogP4.63
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide
CID 39188940
4-(cyclopropylamino)-3-nitro-N-pyridin-2-ylbenzamide
CID 17405597
4-(cyclopropylamino)-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 36579381
4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 7892893
4-(cyclopropylamino)-3-nitro-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55612859
4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide
CID 55348491
4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8961424
2-fluoro-N-[4-[(4-pyrazol-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]benzamide
CID 55765236
4-(cyclopropylamino)-N-(2,5-dichlorophenyl)-3-nitrobenzamide
CID 55335047
4-(cyclopropylamino)-3-nitro-N-[4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467941
N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 60552891
4-(cyclopropylamino)-3-nitro-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
CID 46424299

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-3-nitro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-(cyclopropylamino)-3-nitro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide (CID 55610765) is 4-(cyclopropylamino)-3-nitro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-(cyclopropylamino)-3-nitro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-(cyclopropylamino)-3-nitro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc(-n2cccn2)cc1C(F)(F)F)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-3-nitro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YBIOAQQELCKYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O3/c21-20(22,23)15-11-14(27-9-1-8-24-27)5-7-16(15)26-19(29)12-2-6-17(25-13-3-4-13)18(10-12)28(30)31/h1-2,5-11,13,25H,3-4H2,(H,26,29).
What are the key properties of 4-(cyclopropylamino)-3-nitro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide?
4-(cyclopropylamino)-3-nitro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 431.37 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-3-nitro-N-[4-pyrazol-1-yl-2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 55610765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).