3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enehydrazide

C18H14ClF3N4O — CID 66900737

IUPAC3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enehydrazide
SMILESNNC(=O)C=Cc1nn(Cc2ccc(Cl)cc2F)c2cc(C(F)F)ccc12
InChIInChI=1S/C18H14ClF3N4O/c19-12-3-1-11(14(20)8-12)9-26-16-7-10(18(21)22)2-4-13(16)15(25-26)5-6-17(27)24-23/h1-8,18H,9,23H2,(H,24,27)
InChIKeyHBKFLCTZMQSRBG-UHFFFAOYSA-N
MW394.78 g/mol
LogP3.82
Rot. Bonds5

About 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enehydrazide

3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enehydrazide (PubChem CID 66900737) has the molecular formula C18H14ClF3N4O and a molecular weight of 394.78 g/mol. Its IUPAC name is 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enehydrazide.

Molecular Properties

Compound Name3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enehydrazide
PubChem CID66900737
Molecular FormulaC18H14ClF3N4O
Molecular Weight394.78 g/mol
Exact Mass394.08
IUPAC Name3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enehydrazide
SMILESNNC(=O)C=Cc1nn(Cc2ccc(Cl)cc2F)c2cc(C(F)F)ccc12
InChIInChI=1S/C18H14ClF3N4O/c19-12-3-1-11(14(20)8-12)9-26-16-7-10(18(21)22)2-4-13(16)15(25-26)5-6-17(27)24-23/h1-8,18H,9,23H2,(H,24,27)
InChIKeyHBKFLCTZMQSRBG-UHFFFAOYSA-N
XLogP3.82
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.78
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate
CID 11661519
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(dimethylamino)indazol-3-yl]prop-2-enehydrazide
CID 68914103
1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)-3-[(E)-prop-1-enyl]indazole
CID 143191943
methyl 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoate
CID 66888907
3-[5-chloro-1-[(2,4-difluorophenyl)methyl]indazol-3-yl]prop-2-enoic acid
CID 66888344
6-chloro-1-[(2,4-difluorophenyl)methyl]indazole-3-carbohydrazide
CID 11638599
1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)indazole-3-carbohydrazide
CID 66889166
methyl 6-(difluoromethyl)-1-[(2,4-difluorophenyl)methyl]indazole-3-carboxylate
CID 66887230
3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]propanoic acid
CID 11704004
(E)-3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethoxy)indazol-3-yl]prop-2-en-1-ol
CID 69401996
methyl (Z)-3-[1-[(2,4-dichlorophenyl)methyl]-6-methylindazol-3-yl]prop-2-enoate
CID 58182915
3-[1-[(2,4-difluorophenyl)methyl]-6-(fluoromethyl)indazol-3-yl]prop-2-enoic acid
CID 66888844

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enehydrazide?
The IUPAC name of 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enehydrazide (CID 66900737) is 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enehydrazide.
What is the SMILES notation for 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enehydrazide?
The canonical SMILES for 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enehydrazide is NNC(=O)C=Cc1nn(Cc2ccc(Cl)cc2F)c2cc(C(F)F)ccc12.
What is the InChIKey of 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enehydrazide?
The InChIKey is HBKFLCTZMQSRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O/c19-12-3-1-11(14(20)8-12)9-26-16-7-10(18(21)22)2-4-13(16)15(25-26)5-6-17(27)24-23/h1-8,18H,9,23H2,(H,24,27).
What are the key properties of 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enehydrazide?
3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enehydrazide has a molecular weight of 394.78 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chloro-2-fluorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enehydrazide is sourced from PubChem (CID 66900737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).