1-(2,2-dimethoxyethyl)-3-[2-(4-fluoro-3,5-dimethylphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]urea

C20H28FN5O3 — CID 142310158

IUPAC1-(2,2-dimethoxyethyl)-3-[2-(4-fluoro-3,5-dimethylphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]urea
SMILESCOC(CNC(=O)Nc1c2c(nn1-c1cc(C)c(F)c(C)c1)CCN(C)C2)OC
InChIInChI=1S/C20H28FN5O3/c1-12-8-14(9-13(2)18(12)21)26-19(15-11-25(3)7-6-16(15)24-26)23-20(27)22-10-17(28-4)29-5/h8-9,17H,6-7,10-11H2,1-5H3,(H2,22,23,27)
InChIKeyKJUZZJKPJYPUBS-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.36
Rot. Bonds6

About 1-(2,2-dimethoxyethyl)-3-[2-(4-fluoro-3,5-dimethylphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]urea

1-(2,2-dimethoxyethyl)-3-[2-(4-fluoro-3,5-dimethylphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]urea (PubChem CID 142310158) has the molecular formula C20H28FN5O3 and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-3-[2-(4-fluoro-3,5-dimethylphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]urea.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-3-[2-(4-fluoro-3,5-dimethylphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]urea
PubChem CID142310158
Molecular FormulaC20H28FN5O3
Molecular Weight405.47 g/mol
Exact Mass405.22
IUPAC Name1-(2,2-dimethoxyethyl)-3-[2-(4-fluoro-3,5-dimethylphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]urea
SMILESCOC(CNC(=O)Nc1c2c(nn1-c1cc(C)c(F)c(C)c1)CCN(C)C2)OC
InChIInChI=1S/C20H28FN5O3/c1-12-8-14(9-13(2)18(12)21)26-19(15-11-25(3)7-6-16(15)24-26)23-20(27)22-10-17(28-4)29-5/h8-9,17H,6-7,10-11H2,1-5H3,(H2,22,23,27)
InChIKeyKJUZZJKPJYPUBS-UHFFFAOYSA-N
XLogP2.36
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 134385501
tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(4-fluoro-3,5-dimethylphenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate
CID 177289100
tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-2-(3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 134385326
tert-butyl 3-(2,2-dimethoxyethylcarbamoylamino)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate
CID 177288555
N-(2,2-dimethoxyethyl)-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-2-carboxamide
CID 91099149
N-(2,2-dimethoxyethyl)-N'-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)oxamide
CID 108529150
1-(2,2-dimethoxyethyl)-3-(2,4,5-trimethylphenyl)urea
CID 3463712
1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-3-(2,2-dimethoxyethyl)urea
CID 137407284
1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea
CID 4524183
1-(2,2-dimethoxyethyl)-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 3743280
(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3,4,5-trimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 142309991
potassium;5-bromo-1-methylindazole;tert-butyl 3-amino-2-(4-chloro-3,5-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(4-chloro-3,5-dimethylphenyl)-3-(2,2-dimethoxyethylcarbamoylamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;tert-butyl 2-(4-chloro-3,5-dimethylphenyl)-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;(4-chloro-3,5-dimethylphenyl)hydrazine;(5-cyano-1,2,3,6-tetrahydropyridin-4-yl)azanide;2-isocyanato-1,1-dimethoxyethane;hydrochloride
CID 158093915

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-3-[2-(4-fluoro-3,5-dimethylphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]urea?
The IUPAC name of 1-(2,2-dimethoxyethyl)-3-[2-(4-fluoro-3,5-dimethylphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]urea (CID 142310158) is 1-(2,2-dimethoxyethyl)-3-[2-(4-fluoro-3,5-dimethylphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]urea.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-3-[2-(4-fluoro-3,5-dimethylphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]urea?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-3-[2-(4-fluoro-3,5-dimethylphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]urea is COC(CNC(=O)Nc1c2c(nn1-c1cc(C)c(F)c(C)c1)CCN(C)C2)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-3-[2-(4-fluoro-3,5-dimethylphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]urea?
The InChIKey is KJUZZJKPJYPUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O3/c1-12-8-14(9-13(2)18(12)21)26-19(15-11-25(3)7-6-16(15)24-26)23-20(27)22-10-17(28-4)29-5/h8-9,17H,6-7,10-11H2,1-5H3,(H2,22,23,27).
What are the key properties of 1-(2,2-dimethoxyethyl)-3-[2-(4-fluoro-3,5-dimethylphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]urea?
1-(2,2-dimethoxyethyl)-3-[2-(4-fluoro-3,5-dimethylphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]urea has a molecular weight of 405.47 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-3-[2-(4-fluoro-3,5-dimethylphenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]urea is sourced from PubChem (CID 142310158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).