N'-(2-fluorophenyl)sulfonyl-3-methyl-5-[4-(1-prop-2-enoylpiperidin-4-yl)pyrazol-1-yl]benzohydrazide

C25H26FN5O4S — CID 169079107

IUPACN'-(2-fluorophenyl)sulfonyl-3-methyl-5-[4-(1-prop-2-enoylpiperidin-4-yl)pyrazol-1-yl]benzohydrazide
SMILESC=CC(=O)N1CCC(c2cnn(-c3cc(C)cc(C(=O)NNS(=O)(=O)c4ccccc4F)c3)c2)CC1
InChIInChI=1S/C25H26FN5O4S/c1-3-24(32)30-10-8-18(9-11-30)20-15-27-31(16-20)21-13-17(2)12-19(14-21)25(33)28-29-36(34,35)23-7-5-4-6-22(23)26/h3-7,12-16,18,29H,1,8-11H2,2H3,(H,28,33)
InChIKeyTXKGKWJRKSOWMJ-UHFFFAOYSA-N
MW511.58 g/mol
LogP2.84
Rot. Bonds7

About N'-(2-fluorophenyl)sulfonyl-3-methyl-5-[4-(1-prop-2-enoylpiperidin-4-yl)pyrazol-1-yl]benzohydrazide

N'-(2-fluorophenyl)sulfonyl-3-methyl-5-[4-(1-prop-2-enoylpiperidin-4-yl)pyrazol-1-yl]benzohydrazide (PubChem CID 169079107) has the molecular formula C25H26FN5O4S and a molecular weight of 511.58 g/mol. Its IUPAC name is N'-(2-fluorophenyl)sulfonyl-3-methyl-5-[4-(1-prop-2-enoylpiperidin-4-yl)pyrazol-1-yl]benzohydrazide.

Molecular Properties

Compound NameN'-(2-fluorophenyl)sulfonyl-3-methyl-5-[4-(1-prop-2-enoylpiperidin-4-yl)pyrazol-1-yl]benzohydrazide
PubChem CID169079107
Molecular FormulaC25H26FN5O4S
Molecular Weight511.58 g/mol
Exact Mass511.17
IUPAC NameN'-(2-fluorophenyl)sulfonyl-3-methyl-5-[4-(1-prop-2-enoylpiperidin-4-yl)pyrazol-1-yl]benzohydrazide
SMILESC=CC(=O)N1CCC(c2cnn(-c3cc(C)cc(C(=O)NNS(=O)(=O)c4ccccc4F)c3)c2)CC1
InChIInChI=1S/C25H26FN5O4S/c1-3-24(32)30-10-8-18(9-11-30)20-15-27-31(16-20)21-13-17(2)12-19(14-21)25(33)28-29-36(34,35)23-7-5-4-6-22(23)26/h3-7,12-16,18,29H,1,8-11H2,2H3,(H,28,33)
InChIKeyTXKGKWJRKSOWMJ-UHFFFAOYSA-N
XLogP2.84
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-fluoro-N'-(2-fluorophenyl)sulfonyl-5-(4-methylpyrazol-1-yl)benzohydrazide
CID 135298783
[4-[1-(3-fluorophenyl)pyrazol-4-yl]piperidin-1-yl]-phenylmethanone
CID 53149302
N-(2-fluorophenyl)sulfonyl-6-(1-prop-2-enoylpyrrolidin-3-yl)-1-benzofuran-2-carboxamide
CID 169078825
[4-[1-(3-methylphenyl)pyrazol-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 83277174
N-[[2-[(2-fluorophenyl)sulfonylcarbamoyl]-1-benzofuran-6-yl]methyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 169078967
1-(3-fluoro-2-methylphenyl)-3-[3-(1-prop-2-enoylpiperidin-4-yl)phenyl]urea
CID 172888096
2-(3-fluorophenyl)-1-[4-(1-phenylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 53149268
3-(1-prop-2-enoylpiperidin-4-yl)benzoic acid
CID 155822930
1-[4-[1-(3-fluorophenyl)pyrazol-4-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 71842280
2-fluoro-6-methoxy-N-[4-(1-prop-2-enoylpiperidin-4-yl)phenyl]benzamide
CID 172889479
2-(3-fluorophenyl)-1-[4-[1-(3-fluorophenyl)pyrazol-4-yl]piperidin-1-yl]ethanone
CID 71842289
N-(1,3-benzodioxol-5-yl)-4-[1-(3-methylphenyl)pyrazol-4-yl]piperidine-1-carboxamide
CID 53149314

Frequently Asked Questions

What is the IUPAC name of N'-(2-fluorophenyl)sulfonyl-3-methyl-5-[4-(1-prop-2-enoylpiperidin-4-yl)pyrazol-1-yl]benzohydrazide?
The IUPAC name of N'-(2-fluorophenyl)sulfonyl-3-methyl-5-[4-(1-prop-2-enoylpiperidin-4-yl)pyrazol-1-yl]benzohydrazide (CID 169079107) is N'-(2-fluorophenyl)sulfonyl-3-methyl-5-[4-(1-prop-2-enoylpiperidin-4-yl)pyrazol-1-yl]benzohydrazide.
What is the SMILES notation for N'-(2-fluorophenyl)sulfonyl-3-methyl-5-[4-(1-prop-2-enoylpiperidin-4-yl)pyrazol-1-yl]benzohydrazide?
The canonical SMILES for N'-(2-fluorophenyl)sulfonyl-3-methyl-5-[4-(1-prop-2-enoylpiperidin-4-yl)pyrazol-1-yl]benzohydrazide is C=CC(=O)N1CCC(c2cnn(-c3cc(C)cc(C(=O)NNS(=O)(=O)c4ccccc4F)c3)c2)CC1.
What is the InChIKey of N'-(2-fluorophenyl)sulfonyl-3-methyl-5-[4-(1-prop-2-enoylpiperidin-4-yl)pyrazol-1-yl]benzohydrazide?
The InChIKey is TXKGKWJRKSOWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4S/c1-3-24(32)30-10-8-18(9-11-30)20-15-27-31(16-20)21-13-17(2)12-19(14-21)25(33)28-29-36(34,35)23-7-5-4-6-22(23)26/h3-7,12-16,18,29H,1,8-11H2,2H3,(H,28,33).
What are the key properties of N'-(2-fluorophenyl)sulfonyl-3-methyl-5-[4-(1-prop-2-enoylpiperidin-4-yl)pyrazol-1-yl]benzohydrazide?
N'-(2-fluorophenyl)sulfonyl-3-methyl-5-[4-(1-prop-2-enoylpiperidin-4-yl)pyrazol-1-yl]benzohydrazide has a molecular weight of 511.58 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-fluorophenyl)sulfonyl-3-methyl-5-[4-(1-prop-2-enoylpiperidin-4-yl)pyrazol-1-yl]benzohydrazide is sourced from PubChem (CID 169079107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).