1-[7-(hydroxymethyl)-1-(oxan-4-yl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea

C21H25N5O3 — CID 121416549

IUPAC1-[7-(hydroxymethyl)-1-(oxan-4-yl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)Nc1cc2cnn(C3CCOCC3)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C21H25N5O3/c1-14(15-5-3-2-4-6-15)23-21(28)25-19-11-16-12-22-26(17-7-9-29-10-8-17)20(16)18(13-27)24-19/h2-6,11-12,14,17,27H,7-10,13H2,1H3,(H2,23,24,25,28)/t14-/m1/s1
InChIKeyWEFAYKUPTDOFIY-CQSZACIVSA-N
MW395.46 g/mol
LogP3.16
Rot. Bonds5

About 1-[7-(hydroxymethyl)-1-(oxan-4-yl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea

1-[7-(hydroxymethyl)-1-(oxan-4-yl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 121416549) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[7-(hydroxymethyl)-1-(oxan-4-yl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[7-(hydroxymethyl)-1-(oxan-4-yl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea
PubChem CID121416549
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1-[7-(hydroxymethyl)-1-(oxan-4-yl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)Nc1cc2cnn(C3CCOCC3)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C21H25N5O3/c1-14(15-5-3-2-4-6-15)23-21(28)25-19-11-16-12-22-26(17-7-9-29-10-8-17)20(16)18(13-27)24-19/h2-6,11-12,14,17,27H,7-10,13H2,1H3,(H2,23,24,25,28)/t14-/m1/s1
InChIKeyWEFAYKUPTDOFIY-CQSZACIVSA-N
XLogP3.16
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(hydroxymethyl)-1-(oxan-4-yl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[7-(hydroxymethyl)-1-(oxan-4-yl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea (CID 121416549) is 1-[7-(hydroxymethyl)-1-(oxan-4-yl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[7-(hydroxymethyl)-1-(oxan-4-yl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[7-(hydroxymethyl)-1-(oxan-4-yl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea is C[C@@H](NC(=O)Nc1cc2cnn(C3CCOCC3)c2c(CO)n1)c1ccccc1.
What is the InChIKey of 1-[7-(hydroxymethyl)-1-(oxan-4-yl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is WEFAYKUPTDOFIY-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-14(15-5-3-2-4-6-15)23-21(28)25-19-11-16-12-22-26(17-7-9-29-10-8-17)20(16)18(13-27)24-19/h2-6,11-12,14,17,27H,7-10,13H2,1H3,(H2,23,24,25,28)/t14-/m1/s1.
What are the key properties of 1-[7-(hydroxymethyl)-1-(oxan-4-yl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea?
1-[7-(hydroxymethyl)-1-(oxan-4-yl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 395.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(hydroxymethyl)-1-(oxan-4-yl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 121416549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).