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

C30H40FN5O2 — CID 46080669

IUPACN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenoxy-N-propylacetamide
SMILESCCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)COc1ccccc1
InChIInChI=1S/C30H40FN5O2/c1-5-16-35(29(37)22-38-26-10-8-7-9-11-26)21-27-28(6-2)32-36(25-14-12-24(31)13-15-25)30(27)34-19-17-33(18-20-34)23(3)4/h7-15,23H,5-6,16-22H2,1-4H3
InChIKeyLBQLVSUBAQWRDL-UHFFFAOYSA-N
MW521.68 g/mol
LogP4.92
Rot. Bonds11

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

N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenoxy-N-propylacetamide (PubChem CID 46080669) has the molecular formula C30H40FN5O2 and a molecular weight of 521.68 g/mol. Its IUPAC name is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenoxy-N-propylacetamide.

Molecular Properties

Compound NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenoxy-N-propylacetamide
PubChem CID46080669
Molecular FormulaC30H40FN5O2
Molecular Weight521.68 g/mol
Exact Mass521.32
IUPAC NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenoxy-N-propylacetamide
SMILESCCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)COc1ccccc1
InChIInChI=1S/C30H40FN5O2/c1-5-16-35(29(37)22-38-26-10-8-7-9-11-26)21-27-28(6-2)32-36(25-14-12-24(31)13-15-25)30(27)34-19-17-33(18-20-34)23(3)4/h7-15,23H,5-6,16-22H2,1-4H3
InChIKeyLBQLVSUBAQWRDL-UHFFFAOYSA-N
XLogP4.92
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 ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea
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N-[3-(2-fluorophenyl)-1-phenyl-1H-pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 16030775
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CID 42733093
US10640495, Example I-649
CID 135226475
2-(2-fluorophenoxy)-N-[3-(3-methylphenyl)-1-phenyl-1H-pyrazol-5-yl]acetamide
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CID 16030773
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N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]acetamide
CID 16324760
1-[2-(phenoxymethyl)-5-phenyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
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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-phenoxy-N-propylacetamide?
The IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenoxy-N-propylacetamide (CID 46080669) is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenoxy-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-phenoxy-N-propylacetamide?
The canonical SMILES for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenoxy-N-propylacetamide is CCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)COc1ccccc1.
What is the InChIKey of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenoxy-N-propylacetamide?
The InChIKey is LBQLVSUBAQWRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN5O2/c1-5-16-35(29(37)22-38-26-10-8-7-9-11-26)21-27-28(6-2)32-36(25-14-12-24(31)13-15-25)30(27)34-19-17-33(18-20-34)23(3)4/h7-15,23H,5-6,16-22H2,1-4H3.
What are the key properties of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenoxy-N-propylacetamide?
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-2-phenoxy-N-propylacetamide has a molecular weight of 521.68 g/mol, XLogP of 4.92, 11 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-phenoxy-N-propylacetamide is sourced from PubChem (CID 46080669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).