N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide

C25H38FN5O2 — CID 46078927

IUPACN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
SMILESCOCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)CC(C)(C)C
InChIInChI=1S/C25H38FN5O2/c1-19-22(18-30(14-15-33-6)23(32)17-25(2,3)4)24(29-12-10-28(5)11-13-29)31(27-19)21-9-7-8-20(26)16-21/h7-9,16H,10-15,17-18H2,1-6H3
InChIKeyAVTUXANCMIBXBG-UHFFFAOYSA-N
MW459.61 g/mol
LogP3.48
Rot. Bonds8

About N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide

N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide (PubChem CID 46078927) has the molecular formula C25H38FN5O2 and a molecular weight of 459.61 g/mol. Its IUPAC name is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
PubChem CID46078927
Molecular FormulaC25H38FN5O2
Molecular Weight459.61 g/mol
Exact Mass459.30
IUPAC NameN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
SMILESCOCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)CC(C)(C)C
InChIInChI=1S/C25H38FN5O2/c1-19-22(18-30(14-15-33-6)23(32)17-25(2,3)4)24(29-12-10-28(5)11-13-29)31(27-19)21-9-7-8-20(26)16-21/h7-9,16H,10-15,17-18H2,1-6H3
InChIKeyAVTUXANCMIBXBG-UHFFFAOYSA-N
XLogP3.48
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[2-[4-(4-Fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-one
CID 16026241
N-(2,4-Difluorophenyl)-3-{3,5-dimethyl-1-[6-(morpholin-4-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}propanamide
CID 16026995
1-(4-Acetamido-3-methyl-1-phenyl-1H-pyrazol-5-YL)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 16030677
3-{3,5-Dimethyl-1-[6-(morpholin-4-YL)pyridazin-3-YL]-1H-pyrazol-4-YL}-N-(4-fluorophenyl)propanamide
CID 20946969
7-Ethyl-5-[3-(4-ethylpiperazin-1-yl)-3-oxidanylidene-propyl]-3,4-dimethyl-1-phenyl-pyrazolo[3,4-b]pyridin-6-one
CID 20961279
3-(7-ethyl-3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 20961284
3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 20961352
3,4,7-Trimethyl-5-(3-morpholin-4-yl-3-oxopropyl)-1-phenylpyrazolo[5,4-b]pyridin-6-one
CID 20961546
N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(3,4,7-trimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 20961554
3-Methyl-5-[(2-morpholin-4-yl-ethylamino)-methyl]-1-phenyl-1,7-dihydro-pyrazolo[3,4-b]pyridin-6-one
CID 135450601
N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-2-morpholinoacetamide
CID 2816322
1-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]-3-[2-(Morpholin-4-Yl)ethyl]urea
CID 71305043

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide?
The IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide (CID 46078927) is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide?
The canonical SMILES for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide is COCCN(Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1)C(=O)CC(C)(C)C.
What is the InChIKey of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide?
The InChIKey is AVTUXANCMIBXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN5O2/c1-19-22(18-30(14-15-33-6)23(32)17-25(2,3)4)24(29-12-10-28(5)11-13-29)31(27-19)21-9-7-8-20(26)16-21/h7-9,16H,10-15,17-18H2,1-6H3.
What are the key properties of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide?
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide has a molecular weight of 459.61 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 46078927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).