3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea

C27H41FN6O2 — CID 46079322

IUPAC3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea
SMILESCCN1CCN(c2c(CN(CCOC)C(=O)NC3CCCCC3)c(C)nn2-c2cccc(F)c2)CC1
InChIInChI=1S/C27H41FN6O2/c1-4-31-13-15-32(16-14-31)26-25(21(2)30-34(26)24-12-8-9-22(28)19-24)20-33(17-18-36-3)27(35)29-23-10-6-5-7-11-23/h8-9,12,19,23H,4-7,10-11,13-18,20H2,1-3H3,(H,29,35)
InChIKeySBBPNGBJUOTZIS-UHFFFAOYSA-N
MW500.66 g/mol
LogP3.95
Rot. Bonds9

About 3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea

3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea (PubChem CID 46079322) has the molecular formula C27H41FN6O2 and a molecular weight of 500.66 g/mol. Its IUPAC name is 3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea
PubChem CID46079322
Molecular FormulaC27H41FN6O2
Molecular Weight500.66 g/mol
Exact Mass500.33
IUPAC Name3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea
SMILESCCN1CCN(c2c(CN(CCOC)C(=O)NC3CCCCC3)c(C)nn2-c2cccc(F)c2)CC1
InChIInChI=1S/C27H41FN6O2/c1-4-31-13-15-32(16-14-31)26-25(21(2)30-34(26)24-12-8-9-22(28)19-24)20-33(17-18-36-3)27(35)29-23-10-6-5-7-11-23/h8-9,12,19,23H,4-7,10-11,13-18,20H2,1-3H3,(H,29,35)
InChIKeySBBPNGBJUOTZIS-UHFFFAOYSA-N
XLogP3.95
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.66
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea
CID 46080794
3-cyclohexyl-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(3-methoxypropyl)urea
CID 46080497
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 46079291
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 42877042
3-cyclopentyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 46078967
3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea
CID 46080806
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
CID 46080417
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
CID 46080403
2-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 46078929
4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 42877701
3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 42876686
2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide
CID 46080700

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea?
The IUPAC name of 3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea (CID 46079322) is 3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea.
What is the SMILES notation for 3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea?
The canonical SMILES for 3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea is CCN1CCN(c2c(CN(CCOC)C(=O)NC3CCCCC3)c(C)nn2-c2cccc(F)c2)CC1.
What is the InChIKey of 3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea?
The InChIKey is SBBPNGBJUOTZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41FN6O2/c1-4-31-13-15-32(16-14-31)26-25(21(2)30-34(26)24-12-8-9-22(28)19-24)20-33(17-18-36-3)27(35)29-23-10-6-5-7-11-23/h8-9,12,19,23H,4-7,10-11,13-18,20H2,1-3H3,(H,29,35).
What are the key properties of 3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea?
3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea has a molecular weight of 500.66 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 46079322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).