N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide

C22H21F2N3O4 — CID 26821238

IUPACN'-[4-(difluoromethoxy)-3-methoxybenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2cc(C)n(-c3ccccc3)c2C)ccc1OC(F)F
InChIInChI=1S/C22H21F2N3O4/c1-13-11-17(14(2)27(13)16-7-5-4-6-8-16)21(29)26-25-20(28)15-9-10-18(31-22(23)24)19(12-15)30-3/h4-12,22H,1-3H3,(H,25,28)(H,26,29)
InChIKeyHFSFRNUSQRGEEZ-UHFFFAOYSA-N
MW429.42 g/mol
LogP3.78
Rot. Bonds6

About N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide

N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide (PubChem CID 26821238) has the molecular formula C22H21F2N3O4 and a molecular weight of 429.42 g/mol. Its IUPAC name is N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(difluoromethoxy)-3-methoxybenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
PubChem CID26821238
Molecular FormulaC22H21F2N3O4
Molecular Weight429.42 g/mol
Exact Mass429.15
IUPAC NameN'-[4-(difluoromethoxy)-3-methoxybenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
SMILESCOc1cc(C(=O)NNC(=O)c2cc(C)n(-c3ccccc3)c2C)ccc1OC(F)F
InChIInChI=1S/C22H21F2N3O4/c1-13-11-17(14(2)27(13)16-7-5-4-6-8-16)21(29)26-25-20(28)15-9-10-18(31-22(23)24)19(12-15)30-3/h4-12,22H,1-3H3,(H,25,28)(H,26,29)
InChIKeyHFSFRNUSQRGEEZ-UHFFFAOYSA-N
XLogP3.78
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3,5-dimethoxy-4-methylbenzoyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 30475355
N-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 7929430
methyl 4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzoate
CID 40714036
N'-(3,4-difluorobenzoyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 40673432
4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide
CID 27683580
4-(difluoromethoxy)-3-methoxy-N-phenylbenzamide
CID 2171846
N'-[4-(difluoromethoxy)-3-methoxybenzoyl]pyridine-2-carbohydrazide
CID 9332711
N'-(2-ethoxybenzoyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 27683540
4-(difluoromethoxy)-N-(1,1-diphenylethyl)-3-methoxybenzamide
CID 56522794
4-(difluoromethoxy)-N'-[2-(2-fluorophenyl)sulfanylacetyl]-3-methoxybenzohydrazide
CID 9418020
4-(difluoromethoxy)-3-methoxy-N-[2-(methylcarbamoyl)phenyl]benzamide
CID 51218194
4-(difluoromethoxy)-N-[2-(difluoromethoxy)phenyl]-3-methoxybenzamide
CID 8502681

Frequently Asked Questions

What is the IUPAC name of N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
The IUPAC name of N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide (CID 26821238) is N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide.
What is the SMILES notation for N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
The canonical SMILES for N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide is COc1cc(C(=O)NNC(=O)c2cc(C)n(-c3ccccc3)c2C)ccc1OC(F)F.
What is the InChIKey of N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
The InChIKey is HFSFRNUSQRGEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O4/c1-13-11-17(14(2)27(13)16-7-5-4-6-8-16)21(29)26-25-20(28)15-9-10-18(31-22(23)24)19(12-15)30-3/h4-12,22H,1-3H3,(H,25,28)(H,26,29).
What are the key properties of N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide has a molecular weight of 429.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(difluoromethoxy)-3-methoxybenzoyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide is sourced from PubChem (CID 26821238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).