1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea

C25H21FN6O2 — CID 54597288

IUPAC1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ccc3c(-c4cnn(CCO)c4)n[nH]c3c2)cc1)Nc1cccc(F)c1
InChIInChI=1S/C25H21FN6O2/c26-19-2-1-3-21(13-19)29-25(34)28-20-7-4-16(5-8-20)17-6-9-22-23(12-17)30-31-24(22)18-14-27-32(15-18)10-11-33/h1-9,12-15,33H,10-11H2,(H,30,31)(H2,28,29,34)
InChIKeyXJNMUDIDPKBUMA-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.87
Rot. Bonds6

About 1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea

1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea (PubChem CID 54597288) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea
PubChem CID54597288
Molecular FormulaC25H21FN6O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC Name1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ccc3c(-c4cnn(CCO)c4)n[nH]c3c2)cc1)Nc1cccc(F)c1
InChIInChI=1S/C25H21FN6O2/c26-19-2-1-3-21(13-19)29-25(34)28-20-7-4-16(5-8-20)17-6-9-22-23(12-17)30-31-24(22)18-14-27-32(15-18)10-11-33/h1-9,12-15,33H,10-11H2,(H,30,31)(H2,28,29,34)
InChIKeyXJNMUDIDPKBUMA-UHFFFAOYSA-N
XLogP4.87
TPSA107.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea (CID 54597288) is 1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea is O=C(Nc1ccc(-c2ccc3c(-c4cnn(CCO)c4)n[nH]c3c2)cc1)Nc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea?
The InChIKey is XJNMUDIDPKBUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2/c26-19-2-1-3-21(13-19)29-25(34)28-20-7-4-16(5-8-20)17-6-9-22-23(12-17)30-31-24(22)18-14-27-32(15-18)10-11-33/h1-9,12-15,33H,10-11H2,(H,30,31)(H2,28,29,34).
What are the key properties of 1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea?
1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea has a molecular weight of 456.48 g/mol, XLogP of 4.87, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea is sourced from PubChem (CID 54597288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).