5-methyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide

C17H13F3N4O2 — CID 6880589

IUPAC5-methyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)n[nH]1
InChIInChI=1S/C17H13F3N4O2/c1-10-7-14(23-22-10)16(25)24-21-9-13-5-6-15(26-13)11-3-2-4-12(8-11)17(18,19)20/h2-9H,1H3,(H,22,23)(H,24,25)/b21-9+
InChIKeyRCOCRBWSTKXXLV-ZVBGSRNCSA-N
MW362.31 g/mol
LogP3.76
Rot. Bonds4

About 5-methyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide

5-methyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 6880589) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is 5-methyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID6880589
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Name5-methyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)n[nH]1
InChIInChI=1S/C17H13F3N4O2/c1-10-7-14(23-22-10)16(25)24-21-9-13-5-6-15(26-13)11-3-2-4-12(8-11)17(18,19)20/h2-9H,1H3,(H,22,23)(H,24,25)/b21-9+
InChIKeyRCOCRBWSTKXXLV-ZVBGSRNCSA-N
XLogP3.76
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-methyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide (CID 6880589) is 5-methyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)n[nH]1.
What is the InChIKey of 5-methyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is RCOCRBWSTKXXLV-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c1-10-7-14(23-22-10)16(25)24-21-9-13-5-6-15(26-13)11-3-2-4-12(8-11)17(18,19)20/h2-9H,1H3,(H,22,23)(H,24,25)/b21-9+.
What are the key properties of 5-methyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide?
5-methyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 362.31 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6880589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).