N'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide

C18H13BrF2N4O2 — CID 86947969

IUPACN'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide
SMILESCn1cc(C(=O)NNC(=O)c2ccc(Br)cc2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C18H13BrF2N4O2/c1-25-9-14(16(24-25)13-7-6-12(20)8-15(13)21)18(27)23-22-17(26)10-2-4-11(19)5-3-10/h2-9H,1H3,(H,22,26)(H,23,27)
InChIKeyXFNRAJRVHOKVQZ-UHFFFAOYSA-N
MW435.23 g/mol
LogP3.20
Rot. Bonds3

About N'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide

N'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide (PubChem CID 86947969) has the molecular formula C18H13BrF2N4O2 and a molecular weight of 435.23 g/mol. Its IUPAC name is N'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide
PubChem CID86947969
Molecular FormulaC18H13BrF2N4O2
Molecular Weight435.23 g/mol
Exact Mass434.02
IUPAC NameN'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide
SMILESCn1cc(C(=O)NNC(=O)c2ccc(Br)cc2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C18H13BrF2N4O2/c1-25-9-14(16(24-25)13-7-6-12(20)8-15(13)21)18(27)23-22-17(26)10-2-4-11(19)5-3-10/h2-9H,1H3,(H,22,26)(H,23,27)
InChIKeyXFNRAJRVHOKVQZ-UHFFFAOYSA-N
XLogP3.20
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.23
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86948212
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86949153
3-(2,4-difluorophenyl)-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 86949267
3-(2,4-difluorophenyl)-1-methyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 95900693
3-(2,4-difluorophenyl)-N-(4-hydroxycyclohexyl)-1-methylpyrazole-4-carboxamide
CID 111137730
3-(2,4-difluorophenyl)-1-methyl-N-naphthalen-2-ylpyrazole-4-carboxamide
CID 86947975
ethyl N-[4-[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]carbamate
CID 86948177
3-(2,4-difluorophenyl)-1-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 86948044
3-(2,4-difluorophenyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 86949170
methyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate
CID 86948179
N'-(4-bromobenzoyl)-4-fluorobenzohydrazide
CID 2709679
N'-(4-chlorobenzoyl)-2,4-difluorobenzohydrazide
CID 8961402

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide?
The IUPAC name of N'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide (CID 86947969) is N'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide.
What is the SMILES notation for N'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide?
The canonical SMILES for N'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide is Cn1cc(C(=O)NNC(=O)c2ccc(Br)cc2)c(-c2ccc(F)cc2F)n1.
What is the InChIKey of N'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide?
The InChIKey is XFNRAJRVHOKVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF2N4O2/c1-25-9-14(16(24-25)13-7-6-12(20)8-15(13)21)18(27)23-22-17(26)10-2-4-11(19)5-3-10/h2-9H,1H3,(H,22,26)(H,23,27).
What are the key properties of N'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide?
N'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide has a molecular weight of 435.23 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide is sourced from PubChem (CID 86947969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).