tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(2-methoxycarbonylhydrazinyl)methylideneamino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C23H31FN6O4 — CID 177144497

IUPACtert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(2-methoxycarbonylhydrazinyl)methylideneamino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCOC(=O)NNC=Nc1c2c(nn1-c1cc(C)c(F)c(C)c1)CCN(C(=O)OC(C)(C)C)[C@H]2C
InChIInChI=1S/C23H31FN6O4/c1-13-10-16(11-14(2)19(13)24)30-20(25-12-26-27-21(31)33-7)18-15(3)29(9-8-17(18)28-30)22(32)34-23(4,5)6/h10-12,15H,8-9H2,1-7H3,(H,25,26)(H,27,31)/t15-/m0/s1
InChIKeySRPSZDQCUGQIRX-HNNXBMFYSA-N
MW474.54 g/mol
LogP4.00
Rot. Bonds4

About tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(2-methoxycarbonylhydrazinyl)methylideneamino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(2-methoxycarbonylhydrazinyl)methylideneamino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 177144497) has the molecular formula C23H31FN6O4 and a molecular weight of 474.54 g/mol. Its IUPAC name is tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(2-methoxycarbonylhydrazinyl)methylideneamino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(2-methoxycarbonylhydrazinyl)methylideneamino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID177144497
Molecular FormulaC23H31FN6O4
Molecular Weight474.54 g/mol
Exact Mass474.24
IUPAC Nametert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(2-methoxycarbonylhydrazinyl)methylideneamino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCOC(=O)NNC=Nc1c2c(nn1-c1cc(C)c(F)c(C)c1)CCN(C(=O)OC(C)(C)C)[C@H]2C
InChIInChI=1S/C23H31FN6O4/c1-13-10-16(11-14(2)19(13)24)30-20(25-12-26-27-21(31)33-7)18-15(3)29(9-8-17(18)28-30)22(32)34-23(4,5)6/h10-12,15H,8-9H2,1-7H3,(H,25,26)(H,27,31)/t15-/m0/s1
InChIKeySRPSZDQCUGQIRX-HNNXBMFYSA-N
XLogP4.00
TPSA110.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-3-azido-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 176944939
tert-butyl (4S)-3-carbamimidoyl-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 177289071
tert-butyl (4S)-3-[3-(4-bromophenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 178056862
tert-butyl (4S)-3-[3-[(3E,5E)-6-dimethylphosphorylhepta-1,3,5-trien-3-yl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 167152252
tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[4-(4-fluoro-1-methylindazol-5-yl)-2,3-dioxopiperazin-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 177289072
tert-butyl 3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 175380605
benzyl 1-[4-[3-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]imino-1-oxo-1,4-thiazinane-4-carboxylate
CID 178056883
tert-butyl (4S)-3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,1'-cyclopropane]-5-carboxylate
CID 176798376
tert-butyl (4S)-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 176539221
tert-butyl (4S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 167350264
(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3,4,5-trimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 142309991
tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 134385501

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(2-methoxycarbonylhydrazinyl)methylideneamino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(2-methoxycarbonylhydrazinyl)methylideneamino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 177144497) is tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(2-methoxycarbonylhydrazinyl)methylideneamino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(2-methoxycarbonylhydrazinyl)methylideneamino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(2-methoxycarbonylhydrazinyl)methylideneamino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is COC(=O)NNC=Nc1c2c(nn1-c1cc(C)c(F)c(C)c1)CCN(C(=O)OC(C)(C)C)[C@H]2C.
What is the InChIKey of tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(2-methoxycarbonylhydrazinyl)methylideneamino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is SRPSZDQCUGQIRX-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H31FN6O4/c1-13-10-16(11-14(2)19(13)24)30-20(25-12-26-27-21(31)33-7)18-15(3)29(9-8-17(18)28-30)22(32)34-23(4,5)6/h10-12,15H,8-9H2,1-7H3,(H,25,26)(H,27,31)/t15-/m0/s1.
What are the key properties of tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(2-methoxycarbonylhydrazinyl)methylideneamino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(2-methoxycarbonylhydrazinyl)methylideneamino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(2-methoxycarbonylhydrazinyl)methylideneamino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 177144497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).