N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-phenylmethoxyacetamide

C29H36FN5O2 — CID 46080742

IUPACN-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-phenylmethoxyacetamide
SMILESCCN1CCN(c2c(CN(C(=O)COCc3ccccc3)C3CC3)c(C)nn2-c2cccc(F)c2)CC1
InChIInChI=1S/C29H36FN5O2/c1-3-32-14-16-33(17-15-32)29-27(22(2)31-35(29)26-11-7-10-24(30)18-26)19-34(25-12-13-25)28(36)21-37-20-23-8-5-4-6-9-23/h4-11,18,25H,3,12-17,19-21H2,1-2H3
InChIKeyJGYCDABCAJYTRT-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.17
Rot. Bonds10

About N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-phenylmethoxyacetamide

N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-phenylmethoxyacetamide (PubChem CID 46080742) has the molecular formula C29H36FN5O2 and a molecular weight of 505.64 g/mol. Its IUPAC name is N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-phenylmethoxyacetamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-phenylmethoxyacetamide
PubChem CID46080742
Molecular FormulaC29H36FN5O2
Molecular Weight505.64 g/mol
Exact Mass505.29
IUPAC NameN-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-phenylmethoxyacetamide
SMILESCCN1CCN(c2c(CN(C(=O)COCc3ccccc3)C3CC3)c(C)nn2-c2cccc(F)c2)CC1
InChIInChI=1S/C29H36FN5O2/c1-3-32-14-16-33(17-15-32)29-27(22(2)31-35(29)26-11-7-10-24(30)18-26)19-34(25-12-13-25)28(36)21-37-20-23-8-5-4-6-9-23/h4-11,18,25H,3,12-17,19-21H2,1-2H3
InChIKeyJGYCDABCAJYTRT-UHFFFAOYSA-N
XLogP4.17
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-phenylmethoxyacetamide
CID 46079297

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-phenylmethoxyacetamide?
The IUPAC name of N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-phenylmethoxyacetamide (CID 46080742) is N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-phenylmethoxyacetamide.
What is the SMILES notation for N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-phenylmethoxyacetamide?
The canonical SMILES for N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-phenylmethoxyacetamide is CCN1CCN(c2c(CN(C(=O)COCc3ccccc3)C3CC3)c(C)nn2-c2cccc(F)c2)CC1.
What is the InChIKey of N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-phenylmethoxyacetamide?
The InChIKey is JGYCDABCAJYTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O2/c1-3-32-14-16-33(17-15-32)29-27(22(2)31-35(29)26-11-7-10-24(30)18-26)19-34(25-12-13-25)28(36)21-37-20-23-8-5-4-6-9-23/h4-11,18,25H,3,12-17,19-21H2,1-2H3.
What are the key properties of N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-phenylmethoxyacetamide?
N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-phenylmethoxyacetamide has a molecular weight of 505.64 g/mol, XLogP of 4.17, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2-phenylmethoxyacetamide is sourced from PubChem (CID 46080742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).