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

C21H25N5O3 — CID 121416643

IUPAC1-[7-(hydroxymethyl)-1-(oxolan-3-ylmethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)Nc1cc2cnn(CC3CCOC3)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C21H25N5O3/c1-14(16-5-3-2-4-6-16)23-21(28)25-19-9-17-10-22-26(11-15-7-8-29-13-15)20(17)18(12-27)24-19/h2-6,9-10,14-15,27H,7-8,11-13H2,1H3,(H2,23,24,25,28)/t14-,15?/m1/s1
InChIKeyRSRUCOKJJRBEJK-GICMACPYSA-N
MW395.46 g/mol
LogP2.84
Rot. Bonds6

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

1-[7-(hydroxymethyl)-1-(oxolan-3-ylmethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 121416643) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[7-(hydroxymethyl)-1-(oxolan-3-ylmethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[7-(hydroxymethyl)-1-(oxolan-3-ylmethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea
PubChem CID121416643
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1-[7-(hydroxymethyl)-1-(oxolan-3-ylmethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)Nc1cc2cnn(CC3CCOC3)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C21H25N5O3/c1-14(16-5-3-2-4-6-16)23-21(28)25-19-9-17-10-22-26(11-15-7-8-29-13-15)20(17)18(12-27)24-19/h2-6,9-10,14-15,27H,7-8,11-13H2,1H3,(H2,23,24,25,28)/t14-,15?/m1/s1
InChIKeyRSRUCOKJJRBEJK-GICMACPYSA-N
XLogP2.84
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 145925680
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CID 121416353
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CID 121416358
CID 121416358
CID 121416382
CID 121416382
CID 121416413
CID 121416413
CID 121416421
CID 121416421
CID 121416436
CID 121416436
CID 121428532
CID 121428532
CID 121428533
CID 121428533
CID 121428534
CID 121428534
CID 121428535
CID 121428535

Frequently Asked Questions

What is the IUPAC name of 1-[7-(hydroxymethyl)-1-(oxolan-3-ylmethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[7-(hydroxymethyl)-1-(oxolan-3-ylmethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea (CID 121416643) is 1-[7-(hydroxymethyl)-1-(oxolan-3-ylmethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[7-(hydroxymethyl)-1-(oxolan-3-ylmethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[7-(hydroxymethyl)-1-(oxolan-3-ylmethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea is C[C@@H](NC(=O)Nc1cc2cnn(CC3CCOC3)c2c(CO)n1)c1ccccc1.
What is the InChIKey of 1-[7-(hydroxymethyl)-1-(oxolan-3-ylmethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is RSRUCOKJJRBEJK-GICMACPYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-14(16-5-3-2-4-6-16)23-21(28)25-19-9-17-10-22-26(11-15-7-8-29-13-15)20(17)18(12-27)24-19/h2-6,9-10,14-15,27H,7-8,11-13H2,1H3,(H2,23,24,25,28)/t14-,15?/m1/s1.
What are the key properties of 1-[7-(hydroxymethyl)-1-(oxolan-3-ylmethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea?
1-[7-(hydroxymethyl)-1-(oxolan-3-ylmethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 395.46 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(hydroxymethyl)-1-(oxolan-3-ylmethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 121416643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).