N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylmethoxyacetamide

C30H40FN5O2 — CID 46080390

IUPACN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylmethoxyacetamide
SMILESCc1nn(-c2cccc(F)c2)c(N2CCN(C)CC2)c1CN(CCC(C)C)C(=O)COCc1ccccc1
InChIInChI=1S/C30H40FN5O2/c1-23(2)13-14-35(29(37)22-38-21-25-9-6-5-7-10-25)20-28-24(3)32-36(27-12-8-11-26(31)19-27)30(28)34-17-15-33(4)16-18-34/h5-12,19,23H,13-18,20-22H2,1-4H3
InChIKeyWNGGVWDAHHTBIZ-UHFFFAOYSA-N
MW521.68 g/mol
LogP4.66
Rot. Bonds11

About N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylmethoxyacetamide

N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylmethoxyacetamide (PubChem CID 46080390) has the molecular formula C30H40FN5O2 and a molecular weight of 521.68 g/mol. Its IUPAC name is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylmethoxyacetamide.

Molecular Properties

Compound NameN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylmethoxyacetamide
PubChem CID46080390
Molecular FormulaC30H40FN5O2
Molecular Weight521.68 g/mol
Exact Mass521.32
IUPAC NameN-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylmethoxyacetamide
SMILESCc1nn(-c2cccc(F)c2)c(N2CCN(C)CC2)c1CN(CCC(C)C)C(=O)COCc1ccccc1
InChIInChI=1S/C30H40FN5O2/c1-23(2)13-14-35(29(37)22-38-21-25-9-6-5-7-10-25)20-28-24(3)32-36(27-12-8-11-26(31)19-27)30(28)34-17-15-33(4)16-18-34/h5-12,19,23H,13-18,20-22H2,1-4H3
InChIKeyWNGGVWDAHHTBIZ-UHFFFAOYSA-N
XLogP4.66
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US10323022, Example 589
CID 118129133
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[2-methoxyethyl-(2-phenylmethoxyacetyl)amino]acetamide
CID 45488376
2-[benzyl-(2-phenylmethoxyacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3943622
2-(Benzyloxy)-N-({[1-(4-fluorophenyl)-3-phenyl-1H-pyrazol-5-YL]carbamoyl}methyl)-N-(2-methylpropyl)acetamide
CID 4422967
1-[4-[2-(3-Fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 42802680
2-(Benzyloxy)-1-{4-[1-(4-fluorophenyl)-3-methyl-6-propyl-1H-pyrazolo[3,4-D]pyrimidin-4-YL]piperazin-1-YL}ethan-1-one
CID 45968374
2-(Benzyloxy)-1-{4-[1-(4-fluorophenyl)-3-methyl-6-[(4-methylphenyl)methyl]-1H-pyrazolo[3,4-D]pyrimidin-4-YL]-1,4-diazepan-1-YL}ethan-1-one
CID 45968748
2-(Benzyloxy)-1-{4-[1-(4-fluorophenyl)-3-methyl-6-(3-methylbutyl)-1H-pyrazolo[3,4-D]pyrimidin-4-YL]piperazin-1-YL}ethan-1-one
CID 45968800
N-{[5-(4-Ethylpiperazin-1-YL)-1-(3-fluorophenyl)-3-methyl-1H-pyrazol-4-YL]methyl}-2-methoxy-N-(2-methylpropyl)acetamide
CID 46078980
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)cyclopropanecarboxamide
CID 46079282
N-{[5-(4-Ethylpiperazin-1-YL)-1-(3-fluorophenyl)-3-methyl-1H-pyrazol-4-YL]methyl}-N-(2-methoxyethyl)-2-phenoxyacetamide
CID 46079285
N-{[5-(4-Ethylpiperazin-1-YL)-1-(3-fluorophenyl)-3-methyl-1H-pyrazol-4-YL]methyl}-N-(2-methoxyethyl)-3-phenylpropanamide
CID 46079286

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-(3-methylbutyl)-2-phenylmethoxyacetamide?
The IUPAC name of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylmethoxyacetamide (CID 46080390) is N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylmethoxyacetamide.
What is the SMILES notation for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylmethoxyacetamide?
The canonical SMILES for N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylmethoxyacetamide is Cc1nn(-c2cccc(F)c2)c(N2CCN(C)CC2)c1CN(CCC(C)C)C(=O)COCc1ccccc1.
What is the InChIKey of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylmethoxyacetamide?
The InChIKey is WNGGVWDAHHTBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN5O2/c1-23(2)13-14-35(29(37)22-38-21-25-9-6-5-7-10-25)20-28-24(3)32-36(27-12-8-11-26(31)19-27)30(28)34-17-15-33(4)16-18-34/h5-12,19,23H,13-18,20-22H2,1-4H3.
What are the key properties of N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylmethoxyacetamide?
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylmethoxyacetamide has a molecular weight of 521.68 g/mol, XLogP of 4.66, 11 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-(3-methylbutyl)-2-phenylmethoxyacetamide is sourced from PubChem (CID 46080390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).