1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-3-yl)urea

C18H23F3N6O — CID 130396041

IUPAC1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-3-yl)urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccn(C)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H23F3N6O/c1-25-7-9-27(10-8-25)12-13-3-4-14(11-15(13)18(19,20)21)22-17(28)23-16-5-6-26(2)24-16/h3-6,11H,7-10,12H2,1-2H3,(H2,22,23,24,28)
InChIKeyYRFHWPCGWWAFDF-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.83
Rot. Bonds4

About 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-3-yl)urea

1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-3-yl)urea (PubChem CID 130396041) has the molecular formula C18H23F3N6O and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-3-yl)urea
PubChem CID130396041
Molecular FormulaC18H23F3N6O
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-3-yl)urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccn(C)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H23F3N6O/c1-25-7-9-27(10-8-25)12-13-3-4-14(11-15(13)18(19,20)21)22-17(28)23-16-5-6-26(2)24-16/h3-6,11H,7-10,12H2,1-2H3,(H2,22,23,24,28)
InChIKeyYRFHWPCGWWAFDF-UHFFFAOYSA-N
XLogP2.83
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-3-yl)urea?
The IUPAC name of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-3-yl)urea (CID 130396041) is 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-3-yl)urea?
The canonical SMILES for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-3-yl)urea is CN1CCN(Cc2ccc(NC(=O)Nc3ccn(C)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-3-yl)urea?
The InChIKey is YRFHWPCGWWAFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O/c1-25-7-9-27(10-8-25)12-13-3-4-14(11-15(13)18(19,20)21)22-17(28)23-16-5-6-26(2)24-16/h3-6,11H,7-10,12H2,1-2H3,(H2,22,23,24,28).
What are the key properties of 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-3-yl)urea?
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-3-yl)urea has a molecular weight of 396.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-3-yl)urea is sourced from PubChem (CID 130396041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).