1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea

C23H22FN5O2 — CID 121432339

IUPAC1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2cnn(-c3ccc(F)cc3)c2cn1)c1ccccc1
InChIInChI=1S/C23H22FN5O2/c1-23(2,31)21(15-6-4-3-5-7-15)28-22(30)27-20-12-16-13-26-29(19(16)14-25-20)18-10-8-17(24)9-11-18/h3-14,21,31H,1-2H3,(H2,25,27,28,30)/t21-/m0/s1
InChIKeyCNYKTKDNRCZJOS-NRFANRHFSA-N
MW419.46 g/mol
LogP4.19
Rot. Bonds5

About 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea

1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea (PubChem CID 121432339) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea
PubChem CID121432339
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2cnn(-c3ccc(F)cc3)c2cn1)c1ccccc1
InChIInChI=1S/C23H22FN5O2/c1-23(2,31)21(15-6-4-3-5-7-15)28-22(30)27-20-12-16-13-26-29(19(16)14-25-20)18-10-8-17(24)9-11-18/h3-14,21,31H,1-2H3,(H2,25,27,28,30)/t21-/m0/s1
InChIKeyCNYKTKDNRCZJOS-NRFANRHFSA-N
XLogP4.19
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?
The IUPAC name of 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea (CID 121432339) is 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea.
What is the SMILES notation for 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?
The canonical SMILES for 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea is CC(C)(O)[C@@H](NC(=O)Nc1cc2cnn(-c3ccc(F)cc3)c2cn1)c1ccccc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?
The InChIKey is CNYKTKDNRCZJOS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-23(2,31)21(15-6-4-3-5-7-15)28-22(30)27-20-12-16-13-26-29(19(16)14-25-20)18-10-8-17(24)9-11-18/h3-14,21,31H,1-2H3,(H2,25,27,28,30)/t21-/m0/s1.
What are the key properties of 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea?
1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea has a molecular weight of 419.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea is sourced from PubChem (CID 121432339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).