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

C25H24F3N7O — CID 86343486

IUPAC1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c2ccccc12
InChIInChI=1S/C25H24F3N7O/c1-34-21(10-13-29-34)22-19-4-2-3-5-20(19)23(33-32-22)35-14-11-18(12-15-35)31-24(36)30-17-8-6-16(7-9-17)25(26,27)28/h2-10,13,18H,11-12,14-15H2,1H3,(H2,30,31,36)
InChIKeyYFGAQFLSMNTAIO-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.84
Rot. Bonds4

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

1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 86343486) has the molecular formula C25H24F3N7O and a molecular weight of 495.51 g/mol. Its IUPAC name is 1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID86343486
Molecular FormulaC25H24F3N7O
Molecular Weight495.51 g/mol
Exact Mass495.20
IUPAC Name1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c2ccccc12
InChIInChI=1S/C25H24F3N7O/c1-34-21(10-13-29-34)22-19-4-2-3-5-20(19)23(33-32-22)35-14-11-18(12-15-35)31-24(36)30-17-8-6-16(7-9-17)25(26,27)28/h2-10,13,18H,11-12,14-15H2,1H3,(H2,30,31,36)
InChIKeyYFGAQFLSMNTAIO-UHFFFAOYSA-N
XLogP4.84
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 86343486) is 1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is Cn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(C(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-(trifluoromethyl)phenyl]urea?
The InChIKey is YFGAQFLSMNTAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O/c1-34-21(10-13-29-34)22-19-4-2-3-5-20(19)23(33-32-22)35-14-11-18(12-15-35)31-24(36)30-17-8-6-16(7-9-17)25(26,27)28/h2-10,13,18H,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-(trifluoromethyl)phenyl]urea?
1-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 495.51 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 86343486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).