5-(3,4-difluorophenyl)-2-methyl-1-prop-2-ynylpyrrole-3-carboxamide

C15H12F2N2O — CID 3853810

IUPAC5-(3,4-difluorophenyl)-2-methyl-1-prop-2-ynylpyrrole-3-carboxamide
SMILESC#CCn1c(-c2ccc(F)c(F)c2)cc(C(N)=O)c1C
InChIInChI=1S/C15H12F2N2O/c1-3-6-19-9(2)11(15(18)20)8-14(19)10-4-5-12(16)13(17)7-10/h1,4-5,7-8H,6H2,2H3,(H2,18,20)
InChIKeyDQIOCHFVURAUBI-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.47
Rot. Bonds3

About 5-(3,4-difluorophenyl)-2-methyl-1-prop-2-ynylpyrrole-3-carboxamide

5-(3,4-difluorophenyl)-2-methyl-1-prop-2-ynylpyrrole-3-carboxamide (PubChem CID 3853810) has the molecular formula C15H12F2N2O and a molecular weight of 274.27 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-2-methyl-1-prop-2-ynylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-2-methyl-1-prop-2-ynylpyrrole-3-carboxamide
PubChem CID3853810
Molecular FormulaC15H12F2N2O
Molecular Weight274.27 g/mol
Exact Mass274.09
IUPAC Name5-(3,4-difluorophenyl)-2-methyl-1-prop-2-ynylpyrrole-3-carboxamide
SMILESC#CCn1c(-c2ccc(F)c(F)c2)cc(C(N)=O)c1C
InChIInChI=1S/C15H12F2N2O/c1-3-6-19-9(2)11(15(18)20)8-14(19)10-4-5-12(16)13(17)7-10/h1,4-5,7-8H,6H2,2H3,(H2,18,20)
InChIKeyDQIOCHFVURAUBI-UHFFFAOYSA-N
XLogP2.47
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxamide
CID 116828486
5-(3,4-difluorophenyl)-1-(furan-2-ylmethyl)-2-methylpyrrole-3-carboxamide
CID 4665187
5-(3,4-difluorophenyl)-2-methyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxamide
CID 4993053
5-(3,4-difluorophenyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3757128
5-(3,4-difluorophenyl)-1,2-dimethylpyrrole-3-carboxylic acid
CID 82297727
5-(3,4-difluorophenyl)-2-methyl-1-(4-phenylbutan-2-yl)pyrrole-3-carboxamide
CID 5016993
2-methyl-1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3348125
5-(4-cyanophenyl)-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 3744019
1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide
CID 3808840
1-ethyl-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 68561015
1-[2-(2-chlorophenyl)ethyl]-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide
CID 3811307
1-[(3,4-difluorophenyl)methyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 3848733

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-2-methyl-1-prop-2-ynylpyrrole-3-carboxamide?
The IUPAC name of 5-(3,4-difluorophenyl)-2-methyl-1-prop-2-ynylpyrrole-3-carboxamide (CID 3853810) is 5-(3,4-difluorophenyl)-2-methyl-1-prop-2-ynylpyrrole-3-carboxamide.
What is the SMILES notation for 5-(3,4-difluorophenyl)-2-methyl-1-prop-2-ynylpyrrole-3-carboxamide?
The canonical SMILES for 5-(3,4-difluorophenyl)-2-methyl-1-prop-2-ynylpyrrole-3-carboxamide is C#CCn1c(-c2ccc(F)c(F)c2)cc(C(N)=O)c1C.
What is the InChIKey of 5-(3,4-difluorophenyl)-2-methyl-1-prop-2-ynylpyrrole-3-carboxamide?
The InChIKey is DQIOCHFVURAUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O/c1-3-6-19-9(2)11(15(18)20)8-14(19)10-4-5-12(16)13(17)7-10/h1,4-5,7-8H,6H2,2H3,(H2,18,20).
What are the key properties of 5-(3,4-difluorophenyl)-2-methyl-1-prop-2-ynylpyrrole-3-carboxamide?
5-(3,4-difluorophenyl)-2-methyl-1-prop-2-ynylpyrrole-3-carboxamide has a molecular weight of 274.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-2-methyl-1-prop-2-ynylpyrrole-3-carboxamide is sourced from PubChem (CID 3853810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).