N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide

C18H14ClF3N4O2 — CID 9359596

IUPACN-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N\NC(=O)c1ccoc1C
InChIInChI=1S/C18H14ClF3N4O2/c1-10-15(9-23-24-17(27)14-6-7-28-11(14)2)16(19)26(25-10)13-5-3-4-12(8-13)18(20,21)22/h3-9H,1-2H3,(H,24,27)/b23-9-
InChIKeyOMSFAFGLOGPODL-AQHIEDMUSA-N
MW410.78 g/mol
LogP4.52
Rot. Bonds4

About N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide

N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide (PubChem CID 9359596) has the molecular formula C18H14ClF3N4O2 and a molecular weight of 410.78 g/mol. Its IUPAC name is N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
PubChem CID9359596
Molecular FormulaC18H14ClF3N4O2
Molecular Weight410.78 g/mol
Exact Mass410.08
IUPAC NameN-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N\NC(=O)c1ccoc1C
InChIInChI=1S/C18H14ClF3N4O2/c1-10-15(9-23-24-17(27)14-6-7-28-11(14)2)16(19)26(25-10)13-5-3-4-12(8-13)18(20,21)22/h3-9H,1-2H3,(H,24,27)/b23-9-
InChIKeyOMSFAFGLOGPODL-AQHIEDMUSA-N
XLogP4.52
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.78
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide?
The IUPAC name of N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide (CID 9359596) is N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N\NC(=O)c1ccoc1C.
What is the InChIKey of N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide?
The InChIKey is OMSFAFGLOGPODL-AQHIEDMUSA-N. The full InChI is InChI=1S/C18H14ClF3N4O2/c1-10-15(9-23-24-17(27)14-6-7-28-11(14)2)16(19)26(25-10)13-5-3-4-12(8-13)18(20,21)22/h3-9H,1-2H3,(H,24,27)/b23-9-.
What are the key properties of N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide?
N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide has a molecular weight of 410.78 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 9359596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).