[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-(4-hydroxycyclohexyl)pyrazolo[4,3-c]pyridin-6-yl]carbamic acid

C22H28N6O5 — CID 138682815

IUPAC[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-(4-hydroxycyclohexyl)pyrazolo[4,3-c]pyridin-6-yl]carbamic acid
SMILESCC1(C)OC[C@H](Cn2cc(-c3nn(C4CCC(O)CC4)c4cc(NC(=O)O)ncc34)cn2)O1
InChIInChI=1S/C22H28N6O5/c1-22(2)32-12-16(33-22)11-27-10-13(8-24-27)20-17-9-23-19(25-21(30)31)7-18(17)28(26-20)14-3-5-15(29)6-4-14/h7-10,14-16,29H,3-6,11-12H2,1-2H3,(H,23,25)(H,30,31)/t14?,15?,16-/m0/s1
InChIKeyGQWFBKRONMAQRD-GPANFISMSA-N
MW456.50 g/mol
LogP3.01
Rot. Bonds5

About [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-(4-hydroxycyclohexyl)pyrazolo[4,3-c]pyridin-6-yl]carbamic acid

[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-(4-hydroxycyclohexyl)pyrazolo[4,3-c]pyridin-6-yl]carbamic acid (PubChem CID 138682815) has the molecular formula C22H28N6O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-(4-hydroxycyclohexyl)pyrazolo[4,3-c]pyridin-6-yl]carbamic acid.

Molecular Properties

Compound Name[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-(4-hydroxycyclohexyl)pyrazolo[4,3-c]pyridin-6-yl]carbamic acid
PubChem CID138682815
Molecular FormulaC22H28N6O5
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-(4-hydroxycyclohexyl)pyrazolo[4,3-c]pyridin-6-yl]carbamic acid
SMILESCC1(C)OC[C@H](Cn2cc(-c3nn(C4CCC(O)CC4)c4cc(NC(=O)O)ncc34)cn2)O1
InChIInChI=1S/C22H28N6O5/c1-22(2)32-12-16(33-22)11-27-10-13(8-24-27)20-17-9-23-19(25-21(30)31)7-18(17)28(26-20)14-3-5-15(29)6-4-14/h7-10,14-16,29H,3-6,11-12H2,1-2H3,(H,23,25)(H,30,31)/t14?,15?,16-/m0/s1
InChIKeyGQWFBKRONMAQRD-GPANFISMSA-N
XLogP3.01
TPSA136.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-(4-hydroxycyclohexyl)pyrazolo[4,3-c]pyridin-6-yl]carbamic acid?
The IUPAC name of [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-(4-hydroxycyclohexyl)pyrazolo[4,3-c]pyridin-6-yl]carbamic acid (CID 138682815) is [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-(4-hydroxycyclohexyl)pyrazolo[4,3-c]pyridin-6-yl]carbamic acid.
What is the SMILES notation for [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-(4-hydroxycyclohexyl)pyrazolo[4,3-c]pyridin-6-yl]carbamic acid?
The canonical SMILES for [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-(4-hydroxycyclohexyl)pyrazolo[4,3-c]pyridin-6-yl]carbamic acid is CC1(C)OC[C@H](Cn2cc(-c3nn(C4CCC(O)CC4)c4cc(NC(=O)O)ncc34)cn2)O1.
What is the InChIKey of [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-(4-hydroxycyclohexyl)pyrazolo[4,3-c]pyridin-6-yl]carbamic acid?
The InChIKey is GQWFBKRONMAQRD-GPANFISMSA-N. The full InChI is InChI=1S/C22H28N6O5/c1-22(2)32-12-16(33-22)11-27-10-13(8-24-27)20-17-9-23-19(25-21(30)31)7-18(17)28(26-20)14-3-5-15(29)6-4-14/h7-10,14-16,29H,3-6,11-12H2,1-2H3,(H,23,25)(H,30,31)/t14?,15?,16-/m0/s1.
What are the key properties of [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-(4-hydroxycyclohexyl)pyrazolo[4,3-c]pyridin-6-yl]carbamic acid?
[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-(4-hydroxycyclohexyl)pyrazolo[4,3-c]pyridin-6-yl]carbamic acid has a molecular weight of 456.50 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-(4-hydroxycyclohexyl)pyrazolo[4,3-c]pyridin-6-yl]carbamic acid is sourced from PubChem (CID 138682815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).