1-[(2S)-2-amino-2-phenylethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol

C19H23ClN4O2 — CID 121416372

IUPAC1-[(2S)-2-amino-2-phenylethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol
SMILESCCn1ncc2cc(Cl)nc(CC(O)COC[C@@H](N)c3ccccc3)c21
InChIInChI=1S/C19H23ClN4O2/c1-2-24-19-14(10-22-24)8-18(20)23-17(19)9-15(25)11-26-12-16(21)13-6-4-3-5-7-13/h3-8,10,15-16,25H,2,9,11-12,21H2,1H3/t15?,16-/m1/s1
InChIKeyMITWAYCWTSSDOZ-OEMAIJDKSA-N
MW374.87 g/mol
LogP2.72
Rot. Bonds8

About 1-[(2S)-2-amino-2-phenylethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol

1-[(2S)-2-amino-2-phenylethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol (PubChem CID 121416372) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is 1-[(2S)-2-amino-2-phenylethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(2S)-2-amino-2-phenylethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol
PubChem CID121416372
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Name1-[(2S)-2-amino-2-phenylethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol
SMILESCCn1ncc2cc(Cl)nc(CC(O)COC[C@@H](N)c3ccccc3)c21
InChIInChI=1S/C19H23ClN4O2/c1-2-24-19-14(10-22-24)8-18(20)23-17(19)9-15(25)11-26-12-16(21)13-6-4-3-5-7-13/h3-8,10,15-16,25H,2,9,11-12,21H2,1H3/t15?,16-/m1/s1
InChIKeyMITWAYCWTSSDOZ-OEMAIJDKSA-N
XLogP2.72
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(1S)-2-[[2-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)cyclopropyl]methoxy]-1-phenylethanamine
CID 121416337
[2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propoxy]-1-phenylethyl]carbamic acid
CID 121416332
tert-butyl N-[(1S)-2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)-2-hydroxypropoxy]-1-(3-fluoro-4-methoxyphenyl)ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121416355
tert-butyl N-[(1S)-2-[[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)oxiran-2-yl]methoxy]-1-phenylethyl]carbamate
CID 140875612
[5-[(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)amino]-1-phenylpentyl]urea
CID 121416339
(4-bromo-1-ethylpyrazol-5-yl)-phenylmethanol
CID 114634339
1-(4-chloro-1-ethylpyrazol-5-yl)-2-methoxy-2-phenylethanol
CID 114645960
1-(4-chloro-1-ethylpyrazol-5-yl)-2-methoxy-2-phenylethanamine
CID 114662146
[(4-chloro-1-ethylpyrazol-5-yl)-phenylmethyl]hydrazine
CID 105199252
(1R)-2-methoxy-1-phenylethanamine
CID 11019045
3-amino-1-(1-ethyl-4-methoxypyrazol-5-yl)-3-phenylpropan-1-one
CID 114668323
3-(2-ethylpyrazol-3-yl)-1-phenylpropan-1-amine
CID 64503724

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-2-phenylethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol?
The IUPAC name of 1-[(2S)-2-amino-2-phenylethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol (CID 121416372) is 1-[(2S)-2-amino-2-phenylethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol.
What is the SMILES notation for 1-[(2S)-2-amino-2-phenylethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol?
The canonical SMILES for 1-[(2S)-2-amino-2-phenylethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol is CCn1ncc2cc(Cl)nc(CC(O)COC[C@@H](N)c3ccccc3)c21.
What is the InChIKey of 1-[(2S)-2-amino-2-phenylethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol?
The InChIKey is MITWAYCWTSSDOZ-OEMAIJDKSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c1-2-24-19-14(10-22-24)8-18(20)23-17(19)9-15(25)11-26-12-16(21)13-6-4-3-5-7-13/h3-8,10,15-16,25H,2,9,11-12,21H2,1H3/t15?,16-/m1/s1.
What are the key properties of 1-[(2S)-2-amino-2-phenylethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol?
1-[(2S)-2-amino-2-phenylethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol has a molecular weight of 374.87 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-2-phenylethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol is sourced from PubChem (CID 121416372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).