4-(cyclohexyliminomethyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

C17H17F3N4O3 — CID 1249076

IUPAC4-(cyclohexyliminomethyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(/C=N/C2CCCCC2)c(C(F)(F)F)[nH]n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17F3N4O3/c18-17(19,20)15-14(10-21-11-4-2-1-3-5-11)16(25)23(22-15)12-6-8-13(9-7-12)24(26)27/h6-11,22H,1-5H2/b21-10+
InChIKeySUGJRUCQGCTPCI-UFFVCSGVSA-N
MW382.34 g/mol
LogP3.84
Rot. Bonds4

About 4-(cyclohexyliminomethyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

4-(cyclohexyliminomethyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 1249076) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is 4-(cyclohexyliminomethyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(cyclohexyliminomethyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID1249076
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC Name4-(cyclohexyliminomethyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(/C=N/C2CCCCC2)c(C(F)(F)F)[nH]n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17F3N4O3/c18-17(19,20)15-14(10-21-11-4-2-1-3-5-11)16(25)23(22-15)12-6-8-13(9-7-12)24(26)27/h6-11,22H,1-5H2/b21-10+
InChIKeySUGJRUCQGCTPCI-UFFVCSGVSA-N
XLogP3.84
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexyliminomethyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-(cyclohexyliminomethyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 1249076) is 4-(cyclohexyliminomethyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-(cyclohexyliminomethyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-(cyclohexyliminomethyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1c(/C=N/C2CCCCC2)c(C(F)(F)F)[nH]n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(cyclohexyliminomethyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is SUGJRUCQGCTPCI-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H17F3N4O3/c18-17(19,20)15-14(10-21-11-4-2-1-3-5-11)16(25)23(22-15)12-6-8-13(9-7-12)24(26)27/h6-11,22H,1-5H2/b21-10+.
What are the key properties of 4-(cyclohexyliminomethyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-(cyclohexyliminomethyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 382.34 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexyliminomethyl)-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 1249076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).