[3-bromo-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-ethylcarbamic acid

C21H22BrFN4O3 — CID 138682949

IUPAC[3-bromo-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1cc2c(cn1)c(Br)nn2C1CCC(Oc2ccccc2F)CC1
InChIInChI=1S/C21H22BrFN4O3/c1-2-26(21(28)29)19-11-17-15(12-24-19)20(22)25-27(17)13-7-9-14(10-8-13)30-18-6-4-3-5-16(18)23/h3-6,11-14H,2,7-10H2,1H3,(H,28,29)
InChIKeyIXJSSOBAAQJNEX-UHFFFAOYSA-N
MW477.33 g/mol
LogP5.40
Rot. Bonds5

About [3-bromo-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-ethylcarbamic acid

[3-bromo-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-ethylcarbamic acid (PubChem CID 138682949) has the molecular formula C21H22BrFN4O3 and a molecular weight of 477.33 g/mol. Its IUPAC name is [3-bromo-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[3-bromo-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-ethylcarbamic acid
PubChem CID138682949
Molecular FormulaC21H22BrFN4O3
Molecular Weight477.33 g/mol
Exact Mass476.09
IUPAC Name[3-bromo-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)c1cc2c(cn1)c(Br)nn2C1CCC(Oc2ccccc2F)CC1
InChIInChI=1S/C21H22BrFN4O3/c1-2-26(21(28)29)19-11-17-15(12-24-19)20(22)25-27(17)13-7-9-14(10-8-13)30-18-6-4-3-5-16(18)23/h3-6,11-14H,2,7-10H2,1H3,(H,28,29)
InChIKeyIXJSSOBAAQJNEX-UHFFFAOYSA-N
XLogP5.40
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.33
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-(2-fluorophenoxy)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-(2,2,2-trifluoroethyl)carbamic acid
CID 138682884
[3-bromo-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-methylcarbamic acid
CID 138682835
[1-[4-(2,3-difluorophenoxy)cyclohexyl]-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-4-yl]pyrazolo[4,3-c]pyridin-6-yl]-ethylcarbamic acid
CID 138682984
tert-butyl N-[3-bromo-1-(4-hydroxycyclohexyl)pyrazolo[4,3-c]pyridin-6-yl]-N-ethylcarbamate
CID 138715007
tert-butyl N-[3-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-N-ethylcarbamate
CID 138682708
methyl-[3-(1H-pyrazol-4-yl)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid
CID 138682945
2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropan-1-ol
CID 138715633
3-bromo-6-chloro-1-(4-methylcyclohexyl)pyrazolo[4,3-c]pyridine
CID 163492899
(3-ethyl-1-methylpyrazol-5-yl)-[4-(2-fluorophenoxy)piperidin-1-yl]methanone
CID 46957568
(2R)-3-[4-[1-[4-(2,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
CID 138715626
ethyl-(2-fluorophenyl)carbamic acid
CID 57376109
3-cyclohexyl-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
CID 138715218

Frequently Asked Questions

What is the IUPAC name of [3-bromo-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-ethylcarbamic acid?
The IUPAC name of [3-bromo-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-ethylcarbamic acid (CID 138682949) is [3-bromo-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-ethylcarbamic acid.
What is the SMILES notation for [3-bromo-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-ethylcarbamic acid?
The canonical SMILES for [3-bromo-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-ethylcarbamic acid is CCN(C(=O)O)c1cc2c(cn1)c(Br)nn2C1CCC(Oc2ccccc2F)CC1.
What is the InChIKey of [3-bromo-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-ethylcarbamic acid?
The InChIKey is IXJSSOBAAQJNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4O3/c1-2-26(21(28)29)19-11-17-15(12-24-19)20(22)25-27(17)13-7-9-14(10-8-13)30-18-6-4-3-5-16(18)23/h3-6,11-14H,2,7-10H2,1H3,(H,28,29).
What are the key properties of [3-bromo-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-ethylcarbamic acid?
[3-bromo-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-ethylcarbamic acid has a molecular weight of 477.33 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]-ethylcarbamic acid is sourced from PubChem (CID 138682949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).