4-bromo-N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide

C15H13BrFN3O2 — CID 27036807

IUPAC4-bromo-N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C15H13BrFN3O2/c1-20-9-11(16)8-13(20)15(22)19-18-14(21)6-5-10-3-2-4-12(17)7-10/h2-9H,1H3,(H,18,21)(H,19,22)/b6-5+
InChIKeyWXFIOYDLOJJOIM-AATRIKPKSA-N
MW366.19 g/mol
LogP2.40
Rot. Bonds3

About 4-bromo-N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide

4-bromo-N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide (PubChem CID 27036807) has the molecular formula C15H13BrFN3O2 and a molecular weight of 366.19 g/mol. Its IUPAC name is 4-bromo-N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide
PubChem CID27036807
Molecular FormulaC15H13BrFN3O2
Molecular Weight366.19 g/mol
Exact Mass365.02
IUPAC Name4-bromo-N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C15H13BrFN3O2/c1-20-9-11(16)8-13(20)15(22)19-18-14(21)6-5-10-3-2-4-12(17)7-10/h2-9H,1H3,(H,18,21)(H,19,22)/b6-5+
InChIKeyWXFIOYDLOJJOIM-AATRIKPKSA-N
XLogP2.40
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N'-[(2E,4E)-hexa-2,4-dienoyl]-1-methylpyrrole-2-carbohydrazide
CID 27036806
N'-[(E)-3-[2,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-4-bromo-1-methylpyrrole-2-carbohydrazide
CID 27037215
4-bromo-N'-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide
CID 27037298
(E)-3-(3-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9204749
(E)-N'-[2-(1-adamantyl)acetyl]-3-(3-fluorophenyl)prop-2-enehydrazide
CID 7917923
4-bromo-N'-[3-(dimethylamino)benzoyl]-1-methylpyrrole-2-carbohydrazide
CID 24552605
3-(3-fluorophenyl)prop-2-enoate
CID 53448593
4-bromo-N'-(2,4-difluorophenyl)sulfonyl-1-methylpyrrole-2-carbohydrazide
CID 17420156
N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 9093836
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 8779107
N-cyano-3-(3-fluorophenyl)prop-2-enamide
CID 79193644
(E)-3-(3-bromophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205098

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide (CID 27036807) is 4-bromo-N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide is Cn1cc(Br)cc1C(=O)NNC(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of 4-bromo-N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide?
The InChIKey is WXFIOYDLOJJOIM-AATRIKPKSA-N. The full InChI is InChI=1S/C15H13BrFN3O2/c1-20-9-11(16)8-13(20)15(22)19-18-14(21)6-5-10-3-2-4-12(17)7-10/h2-9H,1H3,(H,18,21)(H,19,22)/b6-5+.
What are the key properties of 4-bromo-N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide?
4-bromo-N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide has a molecular weight of 366.19 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-1-methylpyrrole-2-carbohydrazide is sourced from PubChem (CID 27036807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).