(1S)-2-[[2-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)cyclopropyl]methoxy]-1-phenylethanamine

C20H23ClN4O — CID 121416337

IUPAC(1S)-2-[[2-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)cyclopropyl]methoxy]-1-phenylethanamine
SMILESCCn1ncc2cc(Cl)nc(C3CC3COC[C@@H](N)c3ccccc3)c21
InChIInChI=1S/C20H23ClN4O/c1-2-25-20-14(10-23-25)9-18(21)24-19(20)16-8-15(16)11-26-12-17(22)13-6-4-3-5-7-13/h3-7,9-10,15-17H,2,8,11-12,22H2,1H3/t15?,16?,17-/m1/s1
InChIKeyXRAIEMMXCFUBII-OFLPRAFFSA-N
MW370.88 g/mol
LogP3.92
Rot. Bonds7

About (1S)-2-[[2-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)cyclopropyl]methoxy]-1-phenylethanamine

(1S)-2-[[2-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)cyclopropyl]methoxy]-1-phenylethanamine (PubChem CID 121416337) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is (1S)-2-[[2-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)cyclopropyl]methoxy]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-2-[[2-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)cyclopropyl]methoxy]-1-phenylethanamine
PubChem CID121416337
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC Name(1S)-2-[[2-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)cyclopropyl]methoxy]-1-phenylethanamine
SMILESCCn1ncc2cc(Cl)nc(C3CC3COC[C@@H](N)c3ccccc3)c21
InChIInChI=1S/C20H23ClN4O/c1-2-25-20-14(10-23-25)9-18(21)24-19(20)16-8-15(16)11-26-12-17(22)13-6-4-3-5-7-13/h3-7,9-10,15-17H,2,8,11-12,22H2,1H3/t15?,16?,17-/m1/s1
InChIKeyXRAIEMMXCFUBII-OFLPRAFFSA-N
XLogP3.92
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-amino-2-phenylethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol
CID 121416372
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
[2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propoxy]-1-phenylethyl]carbamic acid
CID 121416332
[5-[(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)amino]-1-phenylpentyl]urea
CID 121416339
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-(2-ethylpyrazol-3-yl)-1-phenylpropan-1-amine
CID 64503724
[(4-chloro-1-ethylpyrazol-5-yl)-(2-phenylcyclopropyl)methyl]hydrazine
CID 105336416
2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1-phenylethanamine
CID 114666392
3-amino-1-(1-ethyl-4-methoxypyrazol-5-yl)-3-phenylpropan-1-one
CID 114668323
1-(4-chloro-1-ethylpyrazol-5-yl)-2-methoxy-2-phenylethanol
CID 114645960

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[2-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)cyclopropyl]methoxy]-1-phenylethanamine?
The IUPAC name of (1S)-2-[[2-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)cyclopropyl]methoxy]-1-phenylethanamine (CID 121416337) is (1S)-2-[[2-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)cyclopropyl]methoxy]-1-phenylethanamine.
What is the SMILES notation for (1S)-2-[[2-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)cyclopropyl]methoxy]-1-phenylethanamine?
The canonical SMILES for (1S)-2-[[2-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)cyclopropyl]methoxy]-1-phenylethanamine is CCn1ncc2cc(Cl)nc(C3CC3COC[C@@H](N)c3ccccc3)c21.
What is the InChIKey of (1S)-2-[[2-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)cyclopropyl]methoxy]-1-phenylethanamine?
The InChIKey is XRAIEMMXCFUBII-OFLPRAFFSA-N. The full InChI is InChI=1S/C20H23ClN4O/c1-2-25-20-14(10-23-25)9-18(21)24-19(20)16-8-15(16)11-26-12-17(22)13-6-4-3-5-7-13/h3-7,9-10,15-17H,2,8,11-12,22H2,1H3/t15?,16?,17-/m1/s1.
What are the key properties of (1S)-2-[[2-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)cyclopropyl]methoxy]-1-phenylethanamine?
(1S)-2-[[2-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)cyclopropyl]methoxy]-1-phenylethanamine has a molecular weight of 370.88 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[2-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)cyclopropyl]methoxy]-1-phenylethanamine is sourced from PubChem (CID 121416337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).