N-[(E)-(4-fluorophenyl)methylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide

C16H13FN4O2 — CID 6862379

IUPACN-[(E)-(4-fluorophenyl)methylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C/c3ccc(F)cc3)n[nH]2)o1
InChIInChI=1S/C16H13FN4O2/c1-10-2-7-15(23-10)13-8-14(20-19-13)16(22)21-18-9-11-3-5-12(17)6-4-11/h2-9H,1H3,(H,19,20)(H,21,22)/b18-9+
InChIKeyLOSCRGHZFGJZDU-GIJQJNRQSA-N
MW312.30 g/mol
LogP2.88
Rot. Bonds4

About N-[(E)-(4-fluorophenyl)methylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide

N-[(E)-(4-fluorophenyl)methylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide (PubChem CID 6862379) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is N-[(E)-(4-fluorophenyl)methylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-fluorophenyl)methylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
PubChem CID6862379
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC NameN-[(E)-(4-fluorophenyl)methylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N/N=C/c3ccc(F)cc3)n[nH]2)o1
InChIInChI=1S/C16H13FN4O2/c1-10-2-7-15(23-10)13-8-14(20-19-13)16(22)21-18-9-11-3-5-12(17)6-4-11/h2-9H,1H3,(H,19,20)(H,21,22)/b18-9+
InChIKeyLOSCRGHZFGJZDU-GIJQJNRQSA-N
XLogP2.88
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.88
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 N-[(E)-(4-fluorophenyl)methylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide (CID 6862379) is N-[(E)-(4-fluorophenyl)methylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(4-fluorophenyl)methylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(4-fluorophenyl)methylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(F)cc3)n[nH]2)o1.
What is the InChIKey of N-[(E)-(4-fluorophenyl)methylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide?
The InChIKey is LOSCRGHZFGJZDU-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H13FN4O2/c1-10-2-7-15(23-10)13-8-14(20-19-13)16(22)21-18-9-11-3-5-12(17)6-4-11/h2-9H,1H3,(H,19,20)(H,21,22)/b18-9+.
What are the key properties of N-[(E)-(4-fluorophenyl)methylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide?
N-[(E)-(4-fluorophenyl)methylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 312.30 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-fluorophenyl)methylideneamino]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6862379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).