N-(dimethylaminomethylidene)-4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxamide

C15H14FN3O2 — CID 3654973

IUPACN-(dimethylaminomethylidene)-4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxamide
SMILESCN(C)/C=N/C(=O)c1cc(C(=O)c2ccc(F)cc2)c[nH]1
InChIInChI=1S/C15H14FN3O2/c1-19(2)9-18-15(21)13-7-11(8-17-13)14(20)10-3-5-12(16)6-4-10/h3-9,17H,1-2H3/b18-9+
InChIKeyGERKZRIOARWJGK-GIJQJNRQSA-N
MW287.29 g/mol
LogP2.11
Rot. Bonds4

About N-(dimethylaminomethylidene)-4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxamide

N-(dimethylaminomethylidene)-4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxamide (PubChem CID 3654973) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is N-(dimethylaminomethylidene)-4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(dimethylaminomethylidene)-4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxamide
PubChem CID3654973
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC NameN-(dimethylaminomethylidene)-4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxamide
SMILESCN(C)/C=N/C(=O)c1cc(C(=O)c2ccc(F)cc2)c[nH]1
InChIInChI=1S/C15H14FN3O2/c1-19(2)9-18-15(21)13-7-11(8-17-13)14(20)10-3-5-12(16)6-4-10/h3-9,17H,1-2H3/b18-9+
InChIKeyGERKZRIOARWJGK-GIJQJNRQSA-N
XLogP2.11
TPSA65.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(dimethylaminomethylidene)-4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(dimethylaminomethylidene)-4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxamide (CID 3654973) is N-(dimethylaminomethylidene)-4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(dimethylaminomethylidene)-4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(dimethylaminomethylidene)-4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxamide is CN(C)/C=N/C(=O)c1cc(C(=O)c2ccc(F)cc2)c[nH]1.
What is the InChIKey of N-(dimethylaminomethylidene)-4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxamide?
The InChIKey is GERKZRIOARWJGK-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H14FN3O2/c1-19(2)9-18-15(21)13-7-11(8-17-13)14(20)10-3-5-12(16)6-4-10/h3-9,17H,1-2H3/b18-9+.
What are the key properties of N-(dimethylaminomethylidene)-4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxamide?
N-(dimethylaminomethylidene)-4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxamide has a molecular weight of 287.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylaminomethylidene)-4-(4-fluorobenzoyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3654973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).