N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenylmethoxy-N-propylacetamide

C31H42FN5O2 — CID 46080684

IUPACN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenylmethoxy-N-propylacetamide
SMILESCCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)COCc1ccccc1
InChIInChI=1S/C31H42FN5O2/c1-5-16-36(30(38)23-39-22-25-10-8-7-9-11-25)21-28-29(6-2)33-37(27-14-12-26(32)13-15-27)31(28)35-19-17-34(18-20-35)24(3)4/h7-15,24H,5-6,16-23H2,1-4H3
InChIKeyMDYQGXDSZBVMHO-UHFFFAOYSA-N
MW535.71 g/mol
LogP5.06
Rot. Bonds12

About N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenylmethoxy-N-propylacetamide

N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenylmethoxy-N-propylacetamide (PubChem CID 46080684) has the molecular formula C31H42FN5O2 and a molecular weight of 535.71 g/mol. Its IUPAC name is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenylmethoxy-N-propylacetamide.

Molecular Properties

Compound NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenylmethoxy-N-propylacetamide
PubChem CID46080684
Molecular FormulaC31H42FN5O2
Molecular Weight535.71 g/mol
Exact Mass535.33
IUPAC NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenylmethoxy-N-propylacetamide
SMILESCCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)COCc1ccccc1
InChIInChI=1S/C31H42FN5O2/c1-5-16-36(30(38)23-39-22-25-10-8-7-9-11-25)21-28-29(6-2)33-37(27-14-12-26(32)13-15-27)31(28)35-19-17-34(18-20-35)24(3)4/h7-15,24H,5-6,16-23H2,1-4H3
InChIKeyMDYQGXDSZBVMHO-UHFFFAOYSA-N
XLogP5.06
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 55.06
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-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
N-{[5-(4-Ethylpiperazin-1-YL)-1-(3-fluorophenyl)-3-methyl-1H-pyrazol-4-YL]methyl}-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide
CID 46079287

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenylmethoxy-N-propylacetamide?
The IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenylmethoxy-N-propylacetamide (CID 46080684) is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenylmethoxy-N-propylacetamide.
What is the SMILES notation for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenylmethoxy-N-propylacetamide?
The canonical SMILES for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenylmethoxy-N-propylacetamide is CCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)COCc1ccccc1.
What is the InChIKey of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenylmethoxy-N-propylacetamide?
The InChIKey is MDYQGXDSZBVMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN5O2/c1-5-16-36(30(38)23-39-22-25-10-8-7-9-11-25)21-28-29(6-2)33-37(27-14-12-26(32)13-15-27)31(28)35-19-17-34(18-20-35)24(3)4/h7-15,24H,5-6,16-23H2,1-4H3.
What are the key properties of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenylmethoxy-N-propylacetamide?
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenylmethoxy-N-propylacetamide has a molecular weight of 535.71 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenylmethoxy-N-propylacetamide is sourced from PubChem (CID 46080684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).