(4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one

C22H25N3O2 — CID 153269818

IUPAC(4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
SMILESC[C@@H](CC(=O)Cc1cc2cnn(CC3CC3)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C22H25N3O2/c1-15(17-5-3-2-4-6-17)9-20(27)11-19-10-18-12-23-25(13-16-7-8-16)22(18)21(14-26)24-19/h2-6,10,12,15-16,26H,7-9,11,13-14H2,1H3/t15-/m0/s1
InChIKeyWWXBTHWXKFYNSW-HNNXBMFYSA-N
MW363.46 g/mol
LogP3.64
Rot. Bonds8

About (4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one

(4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one (PubChem CID 153269818) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one.

Molecular Properties

Compound Name(4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
PubChem CID153269818
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
SMILESC[C@@H](CC(=O)Cc1cc2cnn(CC3CC3)c2c(CO)n1)c1ccccc1
InChIInChI=1S/C22H25N3O2/c1-15(17-5-3-2-4-6-17)9-20(27)11-19-10-18-12-23-25(13-16-7-8-16)22(18)21(14-26)24-19/h2-6,10,12,15-16,26H,7-9,11,13-14H2,1H3/t15-/m0/s1
InChIKeyWWXBTHWXKFYNSW-HNNXBMFYSA-N
XLogP3.64
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[7-(hydroxymethyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-1-yl]propanenitrile
CID 161329376
(4S)-1-[1-cyclohexyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 159847946
(4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 160932939
1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1-phenylethyl)urea
CID 146216019
(4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 160768328
methyl N-[[1-(4-fluorophenyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-7-yl]methyl]carbamate
CID 161404464
3-[4-[[1-(cyclopentylmethyl)indazol-6-yl]methoxy]phenyl]butanoic acid
CID 90142997
3-[4-[[1-(cyclopropylmethyl)indazol-4-yl]methoxy]phenyl]butanoic acid
CID 90143002
1-[1-cyclopentyl-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1-phenylethyl)urea
CID 146216002
(4S)-1-(3-cyclopentyl-1H-pyrrolo[3,4-c]pyridin-6-yl)-4-phenylpentan-2-one
CID 161007273
[4-chloro-3-cyano-6-[(4S)-2-oxo-4-phenylpentyl]-2-pyridinyl]methyl acetate
CID 147280943
methyl 2-[6-[(4S)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]cyclopropane-1-carboxylate
CID 157252177

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one?
The IUPAC name of (4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one (CID 153269818) is (4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one.
What is the SMILES notation for (4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one?
The canonical SMILES for (4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one is C[C@@H](CC(=O)Cc1cc2cnn(CC3CC3)c2c(CO)n1)c1ccccc1.
What is the InChIKey of (4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one?
The InChIKey is WWXBTHWXKFYNSW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15(17-5-3-2-4-6-17)9-20(27)11-19-10-18-12-23-25(13-16-7-8-16)22(18)21(14-26)24-19/h2-6,10,12,15-16,26H,7-9,11,13-14H2,1H3/t15-/m0/s1.
What are the key properties of (4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one?
(4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one has a molecular weight of 363.46 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[1-(cyclopropylmethyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one is sourced from PubChem (CID 153269818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).