[2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propoxy]-1-phenylethyl]carbamic acid

C20H23ClN4O3 — CID 121416332

IUPAC[2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propoxy]-1-phenylethyl]carbamic acid
SMILESCCn1ncc2cc(Cl)nc(CCCOCC(NC(=O)O)c3ccccc3)c21
InChIInChI=1S/C20H23ClN4O3/c1-2-25-19-15(12-22-25)11-18(21)23-16(19)9-6-10-28-13-17(24-20(26)27)14-7-4-3-5-8-14/h3-5,7-8,11-12,17,24H,2,6,9-10,13H2,1H3,(H,26,27)
InChIKeyLAICHSWBCDVLDE-UHFFFAOYSA-N
MW402.88 g/mol
LogP4.06
Rot. Bonds9

About [2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propoxy]-1-phenylethyl]carbamic acid

[2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propoxy]-1-phenylethyl]carbamic acid (PubChem CID 121416332) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is [2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propoxy]-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propoxy]-1-phenylethyl]carbamic acid
PubChem CID121416332
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name[2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propoxy]-1-phenylethyl]carbamic acid
SMILESCCn1ncc2cc(Cl)nc(CCCOCC(NC(=O)O)c3ccccc3)c21
InChIInChI=1S/C20H23ClN4O3/c1-2-25-19-15(12-22-25)11-18(21)23-16(19)9-6-10-28-13-17(24-20(26)27)14-7-4-3-5-8-14/h3-5,7-8,11-12,17,24H,2,6,9-10,13H2,1H3,(H,26,27)
InChIKeyLAICHSWBCDVLDE-UHFFFAOYSA-N
XLogP4.06
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
1-[(2S)-2-amino-2-phenylethoxy]-3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propan-2-ol
CID 121416372
[5-[(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)amino]-1-phenylpentyl]urea
CID 121416339
[(1S)-2-[2-(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)oxyethoxy]-1-phenylethyl]urea
CID 121416414
(2-methoxy-1-phenylethyl)carbamic acid
CID 69063915
(1S)-2-[[2-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)cyclopropyl]methoxy]-1-phenylethanamine
CID 121416337
[2-[1-[(5-chloro-1-methylpyrazolo[3,4-c]pyridin-7-yl)methyl]triazol-4-yl]-1-phenylethyl]urea
CID 121416220
(3-methoxy-1-phenylpropyl)carbamic acid
CID 67224649
N-(2-chloro-1-phenylethyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 114300222
2-(1-ethyl-7-methoxypyrazolo[3,4-c]pyridin-5-yl)-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]acetamide
CID 157385041
N-ethyl-2-[3-(2-methoxyethoxy)propoxy]-1-phenylethanamine
CID 103401642
1-phenylhexylcarbamic acid
CID 21477897

Frequently Asked Questions

What is the IUPAC name of [2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propoxy]-1-phenylethyl]carbamic acid?
The IUPAC name of [2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propoxy]-1-phenylethyl]carbamic acid (CID 121416332) is [2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propoxy]-1-phenylethyl]carbamic acid.
What is the SMILES notation for [2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propoxy]-1-phenylethyl]carbamic acid?
The canonical SMILES for [2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propoxy]-1-phenylethyl]carbamic acid is CCn1ncc2cc(Cl)nc(CCCOCC(NC(=O)O)c3ccccc3)c21.
What is the InChIKey of [2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propoxy]-1-phenylethyl]carbamic acid?
The InChIKey is LAICHSWBCDVLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-2-25-19-15(12-22-25)11-18(21)23-16(19)9-6-10-28-13-17(24-20(26)27)14-7-4-3-5-8-14/h3-5,7-8,11-12,17,24H,2,6,9-10,13H2,1H3,(H,26,27).
What are the key properties of [2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propoxy]-1-phenylethyl]carbamic acid?
[2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propoxy]-1-phenylethyl]carbamic acid has a molecular weight of 402.88 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(5-chloro-1-ethylpyrazolo[3,4-c]pyridin-7-yl)propoxy]-1-phenylethyl]carbamic acid is sourced from PubChem (CID 121416332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).