1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C25H24F3N7O2 — CID 86343099

IUPAC1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c2ccccc12
InChIInChI=1S/C25H24F3N7O2/c1-34-21(10-13-29-34)22-19-4-2-3-5-20(19)23(33-32-22)35-14-11-17(12-15-35)31-24(36)30-16-6-8-18(9-7-16)37-25(26,27)28/h2-10,13,17H,11-12,14-15H2,1H3,(H2,30,31,36)
InChIKeyRSKOYPHVODUDMV-UHFFFAOYSA-N
MW511.51 g/mol
LogP4.72
Rot. Bonds5

About 1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 86343099) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is 1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID86343099
Molecular FormulaC25H24F3N7O2
Molecular Weight511.51 g/mol
Exact Mass511.19
IUPAC Name1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c2ccccc12
InChIInChI=1S/C25H24F3N7O2/c1-34-21(10-13-29-34)22-19-4-2-3-5-20(19)23(33-32-22)35-14-11-17(12-15-35)31-24(36)30-16-6-8-18(9-7-16)37-25(26,27)28/h2-10,13,17H,11-12,14-15H2,1H3,(H2,30,31,36)
InChIKeyRSKOYPHVODUDMV-UHFFFAOYSA-N
XLogP4.72
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 86343099) is 1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is Cn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c2ccccc12.
What is the InChIKey of 1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is RSKOYPHVODUDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-34-21(10-13-29-34)22-19-4-2-3-5-20(19)23(33-32-22)35-14-11-17(12-15-35)31-24(36)30-16-6-8-18(9-7-16)37-25(26,27)28/h2-10,13,17H,11-12,14-15H2,1H3,(H2,30,31,36).
What are the key properties of 1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 511.51 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 86343099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).