3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[[(4-methylpiperazin-1-yl)amino]methylamino]-1H-indeno[2,1-d]pyrazol-4-one

C28H34FN7O2 — CID 143160831

IUPAC3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[[(4-methylpiperazin-1-yl)amino]methylamino]-1H-indeno[2,1-d]pyrazol-4-one
SMILESCN1CCN(NCNc2cccc3c2C(=O)c2c(-c4ccc(OCCN5CCCC5)c(F)c4)n[nH]c2-3)CC1
InChIInChI=1S/C28H34FN7O2/c1-34-11-13-36(14-12-34)31-18-30-22-6-4-5-20-24(22)28(37)25-26(32-33-27(20)25)19-7-8-23(21(29)17-19)38-16-15-35-9-2-3-10-35/h4-8,17,30-31H,2-3,9-16,18H2,1H3,(H,32,33)
InChIKeyZFZUNFUPMLBKFJ-UHFFFAOYSA-N
MW519.63 g/mol
LogP3.02
Rot. Bonds9

About 3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[[(4-methylpiperazin-1-yl)amino]methylamino]-1H-indeno[2,1-d]pyrazol-4-one

3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[[(4-methylpiperazin-1-yl)amino]methylamino]-1H-indeno[2,1-d]pyrazol-4-one (PubChem CID 143160831) has the molecular formula C28H34FN7O2 and a molecular weight of 519.63 g/mol. Its IUPAC name is 3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[[(4-methylpiperazin-1-yl)amino]methylamino]-1H-indeno[2,1-d]pyrazol-4-one.

Molecular Properties

Compound Name3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[[(4-methylpiperazin-1-yl)amino]methylamino]-1H-indeno[2,1-d]pyrazol-4-one
PubChem CID143160831
Molecular FormulaC28H34FN7O2
Molecular Weight519.63 g/mol
Exact Mass519.28
IUPAC Name3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[[(4-methylpiperazin-1-yl)amino]methylamino]-1H-indeno[2,1-d]pyrazol-4-one
SMILESCN1CCN(NCNc2cccc3c2C(=O)c2c(-c4ccc(OCCN5CCCC5)c(F)c4)n[nH]c2-3)CC1
InChIInChI=1S/C28H34FN7O2/c1-34-11-13-36(14-12-34)31-18-30-22-6-4-5-20-24(22)28(37)25-26(32-33-27(20)25)19-7-8-23(21(29)17-19)38-16-15-35-9-2-3-10-35/h4-8,17,30-31H,2-3,9-16,18H2,1H3,(H,32,33)
InChIKeyZFZUNFUPMLBKFJ-UHFFFAOYSA-N
XLogP3.02
TPSA88.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[[(4-methylpiperazin-1-yl)amino]methylamino]-1H-indeno[2,1-d]pyrazol-4-one?
The IUPAC name of 3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[[(4-methylpiperazin-1-yl)amino]methylamino]-1H-indeno[2,1-d]pyrazol-4-one (CID 143160831) is 3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[[(4-methylpiperazin-1-yl)amino]methylamino]-1H-indeno[2,1-d]pyrazol-4-one.
What is the SMILES notation for 3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[[(4-methylpiperazin-1-yl)amino]methylamino]-1H-indeno[2,1-d]pyrazol-4-one?
The canonical SMILES for 3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[[(4-methylpiperazin-1-yl)amino]methylamino]-1H-indeno[2,1-d]pyrazol-4-one is CN1CCN(NCNc2cccc3c2C(=O)c2c(-c4ccc(OCCN5CCCC5)c(F)c4)n[nH]c2-3)CC1.
What is the InChIKey of 3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[[(4-methylpiperazin-1-yl)amino]methylamino]-1H-indeno[2,1-d]pyrazol-4-one?
The InChIKey is ZFZUNFUPMLBKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7O2/c1-34-11-13-36(14-12-34)31-18-30-22-6-4-5-20-24(22)28(37)25-26(32-33-27(20)25)19-7-8-23(21(29)17-19)38-16-15-35-9-2-3-10-35/h4-8,17,30-31H,2-3,9-16,18H2,1H3,(H,32,33).
What are the key properties of 3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[[(4-methylpiperazin-1-yl)amino]methylamino]-1H-indeno[2,1-d]pyrazol-4-one?
3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[[(4-methylpiperazin-1-yl)amino]methylamino]-1H-indeno[2,1-d]pyrazol-4-one has a molecular weight of 519.63 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-[[(4-methylpiperazin-1-yl)amino]methylamino]-1H-indeno[2,1-d]pyrazol-4-one is sourced from PubChem (CID 143160831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).