2-[[3-(4-hydroxycyclohexyl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid

C20H34N4O4 — CID 175785132

IUPAC2-[[3-(4-hydroxycyclohexyl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)C(=O)O)Cc1cn([C@H]2CCCCO2)nc1C1CCC(O)CC1
InChIInChI=1S/C20H34N4O4/c1-22(10-11-23(2)20(26)27)13-16-14-24(18-5-3-4-12-28-18)21-19(16)15-6-8-17(25)9-7-15/h14-15,17-18,25H,3-13H2,1-2H3,(H,26,27)/t15?,17?,18-/m1/s1
InChIKeyYJAZECDFMZLHNW-VMWRSERWSA-N
MW394.52 g/mol
LogP2.64
Rot. Bonds7

About 2-[[3-(4-hydroxycyclohexyl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid

2-[[3-(4-hydroxycyclohexyl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid (PubChem CID 175785132) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[[3-(4-hydroxycyclohexyl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[[3-(4-hydroxycyclohexyl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
PubChem CID175785132
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Name2-[[3-(4-hydroxycyclohexyl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid
SMILESCN(CCN(C)C(=O)O)Cc1cn([C@H]2CCCCO2)nc1C1CCC(O)CC1
InChIInChI=1S/C20H34N4O4/c1-22(10-11-23(2)20(26)27)13-16-14-24(18-5-3-4-12-28-18)21-19(16)15-6-8-17(25)9-7-15/h14-15,17-18,25H,3-13H2,1-2H3,(H,26,27)/t15?,17?,18-/m1/s1
InChIKeyYJAZECDFMZLHNW-VMWRSERWSA-N
XLogP2.64
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-hydroxycyclohexyl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The IUPAC name of 2-[[3-(4-hydroxycyclohexyl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid (CID 175785132) is 2-[[3-(4-hydroxycyclohexyl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[[3-(4-hydroxycyclohexyl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[[3-(4-hydroxycyclohexyl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid is CN(CCN(C)C(=O)O)Cc1cn([C@H]2CCCCO2)nc1C1CCC(O)CC1.
What is the InChIKey of 2-[[3-(4-hydroxycyclohexyl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
The InChIKey is YJAZECDFMZLHNW-VMWRSERWSA-N. The full InChI is InChI=1S/C20H34N4O4/c1-22(10-11-23(2)20(26)27)13-16-14-24(18-5-3-4-12-28-18)21-19(16)15-6-8-17(25)9-7-15/h14-15,17-18,25H,3-13H2,1-2H3,(H,26,27)/t15?,17?,18-/m1/s1.
What are the key properties of 2-[[3-(4-hydroxycyclohexyl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid?
2-[[3-(4-hydroxycyclohexyl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid has a molecular weight of 394.52 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-hydroxycyclohexyl)-1-[(2R)-oxan-2-yl]pyrazol-4-yl]methyl-methylamino]ethyl-methylcarbamic acid is sourced from PubChem (CID 175785132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).