N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide

C29H38FN5O3 — CID 46079287

IUPACN-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide
SMILESCCN1CCN(c2c(CN(CCOC)C(=O)Cc3ccc(OC)cc3)c(C)nn2-c2cccc(F)c2)CC1
InChIInChI=1S/C29H38FN5O3/c1-5-32-13-15-33(16-14-32)29-27(22(2)31-35(29)25-8-6-7-24(30)20-25)21-34(17-18-37-3)28(36)19-23-9-11-26(38-4)12-10-23/h6-12,20H,5,13-19,21H2,1-4H3
InChIKeyKXPXNULTXBFCPV-UHFFFAOYSA-N
MW523.65 g/mol
LogP3.69
Rot. Bonds11

About N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide

N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide (PubChem CID 46079287) has the molecular formula C29H38FN5O3 and a molecular weight of 523.65 g/mol. Its IUPAC name is N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide
PubChem CID46079287
Molecular FormulaC29H38FN5O3
Molecular Weight523.65 g/mol
Exact Mass523.30
IUPAC NameN-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide
SMILESCCN1CCN(c2c(CN(CCOC)C(=O)Cc3ccc(OC)cc3)c(C)nn2-c2cccc(F)c2)CC1
InChIInChI=1S/C29H38FN5O3/c1-5-32-13-15-33(16-14-32)29-27(22(2)31-35(29)25-8-6-7-24(30)20-25)21-34(17-18-37-3)28(36)19-23-9-11-26(38-4)12-10-23/h6-12,20H,5,13-19,21H2,1-4H3
InChIKeyKXPXNULTXBFCPV-UHFFFAOYSA-N
XLogP3.69
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide (CID 46079287) is N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide is CCN1CCN(c2c(CN(CCOC)C(=O)Cc3ccc(OC)cc3)c(C)nn2-c2cccc(F)c2)CC1.
What is the InChIKey of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide?
The InChIKey is KXPXNULTXBFCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O3/c1-5-32-13-15-33(16-14-32)29-27(22(2)31-35(29)25-8-6-7-24(30)20-25)21-34(17-18-37-3)28(36)19-23-9-11-26(38-4)12-10-23/h6-12,20H,5,13-19,21H2,1-4H3.
What are the key properties of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide?
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide has a molecular weight of 523.65 g/mol, XLogP of 3.69, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 46079287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).