4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1H-pyrrole-2-carbohydrazide

C14H12BrF2N3O4 — CID 9256232

IUPAC4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1H-pyrrole-2-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2cc(Br)c[nH]2)ccc1OC(F)F
InChIInChI=1S/C14H12BrF2N3O4/c1-23-11-4-7(2-3-10(11)24-14(16)17)12(21)19-20-13(22)9-5-8(15)6-18-9/h2-6,14,18H,1H3,(H,19,21)(H,20,22)
InChIKeyCHKBQBGOEWLFBW-UHFFFAOYSA-N
MW404.17 g/mol
LogP2.46
Rot. Bonds5

About 4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1H-pyrrole-2-carbohydrazide

4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 9256232) has the molecular formula C14H12BrF2N3O4 and a molecular weight of 404.17 g/mol. Its IUPAC name is 4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1H-pyrrole-2-carbohydrazide
PubChem CID9256232
Molecular FormulaC14H12BrF2N3O4
Molecular Weight404.17 g/mol
Exact Mass403.00
IUPAC Name4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1H-pyrrole-2-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2cc(Br)c[nH]2)ccc1OC(F)F
InChIInChI=1S/C14H12BrF2N3O4/c1-23-11-4-7(2-3-10(11)24-14(16)17)12(21)19-20-13(22)9-5-8(15)6-18-9/h2-6,14,18H,1H3,(H,19,21)(H,20,22)
InChIKeyCHKBQBGOEWLFBW-UHFFFAOYSA-N
XLogP2.46
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.17
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1H-pyrrole-2-carbohydrazide (CID 9256232) is 4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1H-pyrrole-2-carbohydrazide is COc1cc(C(=O)NNC(=O)c2cc(Br)c[nH]2)ccc1OC(F)F.
What is the InChIKey of 4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is CHKBQBGOEWLFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2N3O4/c1-23-11-4-7(2-3-10(11)24-14(16)17)12(21)19-20-13(22)9-5-8(15)6-18-9/h2-6,14,18H,1H3,(H,19,21)(H,20,22).
What are the key properties of 4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1H-pyrrole-2-carbohydrazide?
4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 404.17 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 9256232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).