1-cyclopropyl-3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea

C27H31Cl2FN6O — CID 42877837

IUPAC1-cyclopropyl-3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea
SMILESCCN1CCN(c2c(CN(C(=O)Nc3ccc(Cl)c(Cl)c3)C3CC3)c(C)nn2-c2cccc(F)c2)CC1
InChIInChI=1S/C27H31Cl2FN6O/c1-3-33-11-13-34(14-12-33)26-23(18(2)32-36(26)22-6-4-5-19(30)15-22)17-35(21-8-9-21)27(37)31-20-7-10-24(28)25(29)16-20/h4-7,10,15-16,21H,3,8-9,11-14,17H2,1-2H3,(H,31,37)
InChIKeyATYJMBSBEGKAIX-UHFFFAOYSA-N
MW545.49 g/mol
LogP5.97
Rot. Bonds7

About 1-cyclopropyl-3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea

1-cyclopropyl-3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea (PubChem CID 42877837) has the molecular formula C27H31Cl2FN6O and a molecular weight of 545.49 g/mol. Its IUPAC name is 1-cyclopropyl-3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea
PubChem CID42877837
Molecular FormulaC27H31Cl2FN6O
Molecular Weight545.49 g/mol
Exact Mass544.19
IUPAC Name1-cyclopropyl-3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea
SMILESCCN1CCN(c2c(CN(C(=O)Nc3ccc(Cl)c(Cl)c3)C3CC3)c(C)nn2-c2cccc(F)c2)CC1
InChIInChI=1S/C27H31Cl2FN6O/c1-3-33-11-13-34(14-12-33)26-23(18(2)32-36(26)22-6-4-5-19(30)15-22)17-35(21-8-9-21)27(37)31-20-7-10-24(28)25(29)16-20/h4-7,10,15-16,21H,3,8-9,11-14,17H2,1-2H3,(H,31,37)
InChIKeyATYJMBSBEGKAIX-UHFFFAOYSA-N
XLogP5.97
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.49
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea?
The IUPAC name of 1-cyclopropyl-3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea (CID 42877837) is 1-cyclopropyl-3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea?
The canonical SMILES for 1-cyclopropyl-3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea is CCN1CCN(c2c(CN(C(=O)Nc3ccc(Cl)c(Cl)c3)C3CC3)c(C)nn2-c2cccc(F)c2)CC1.
What is the InChIKey of 1-cyclopropyl-3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea?
The InChIKey is ATYJMBSBEGKAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2FN6O/c1-3-33-11-13-34(14-12-33)26-23(18(2)32-36(26)22-6-4-5-19(30)15-22)17-35(21-8-9-21)27(37)31-20-7-10-24(28)25(29)16-20/h4-7,10,15-16,21H,3,8-9,11-14,17H2,1-2H3,(H,31,37).
What are the key properties of 1-cyclopropyl-3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea?
1-cyclopropyl-3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea has a molecular weight of 545.49 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea is sourced from PubChem (CID 42877837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).