1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C22H27N5O4 — CID 118365037

IUPAC1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(OC3CCOCC3)c2cn1)c1ccccc1
InChIInChI=1S/C22H27N5O4/c1-22(2,29)19(14-6-4-3-5-7-14)25-21(28)24-18-12-17-16(13-23-18)20(27-26-17)31-15-8-10-30-11-9-15/h3-7,12-13,15,19,29H,8-11H2,1-2H3,(H,26,27)(H2,23,24,25,28)/t19-/m0/s1
InChIKeyOCCKAXJGDSEQNF-IBGZPJMESA-N
MW425.49 g/mol
LogP3.15
Rot. Bonds6

About 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 118365037) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID118365037
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(OC3CCOCC3)c2cn1)c1ccccc1
InChIInChI=1S/C22H27N5O4/c1-22(2,29)19(14-6-4-3-5-7-14)25-21(28)24-18-12-17-16(13-23-18)20(27-26-17)31-15-8-10-30-11-9-15/h3-7,12-13,15,19,29H,8-11H2,1-2H3,(H,26,27)(H2,23,24,25,28)/t19-/m0/s1
InChIKeyOCCKAXJGDSEQNF-IBGZPJMESA-N
XLogP3.15
TPSA121.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 118365037) is 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(OC3CCOCC3)c2cn1)c1ccccc1.
What is the InChIKey of 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is OCCKAXJGDSEQNF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O4/c1-22(2,29)19(14-6-4-3-5-7-14)25-21(28)24-18-12-17-16(13-23-18)20(27-26-17)31-15-8-10-30-11-9-15/h3-7,12-13,15,19,29H,8-11H2,1-2H3,(H,26,27)(H2,23,24,25,28)/t19-/m0/s1.
What are the key properties of 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 425.49 g/mol, XLogP of 3.15, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-3-[3-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 118365037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).