N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-1,3-dimethylpyrazole-4-carboxamide

C13H21N3O3 — CID 110125511

IUPACN-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCO[C@@H]1CCC[C@@H](NC(=O)c2cn(C)nc2C)[C@H]1O
InChIInChI=1S/C13H21N3O3/c1-8-9(7-16(2)15-8)13(18)14-10-5-4-6-11(19-3)12(10)17/h7,10-12,17H,4-6H2,1-3H3,(H,14,18)/t10-,11-,12-/m1/s1
InChIKeyMSHKJOAGAOHKFI-IJLUTSLNSA-N
MW267.33 g/mol
LogP0.39
Rot. Bonds3

About N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-1,3-dimethylpyrazole-4-carboxamide

N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 110125511) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-1,3-dimethylpyrazole-4-carboxamide
PubChem CID110125511
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC NameN-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCO[C@@H]1CCC[C@@H](NC(=O)c2cn(C)nc2C)[C@H]1O
InChIInChI=1S/C13H21N3O3/c1-8-9(7-16(2)15-8)13(18)14-10-5-4-6-11(19-3)12(10)17/h7,10-12,17H,4-6H2,1-3H3,(H,14,18)/t10-,11-,12-/m1/s1
InChIKeyMSHKJOAGAOHKFI-IJLUTSLNSA-N
XLogP0.39
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-1,3-dimethylpyrazole-4-carboxamide (CID 110125511) is N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-1,3-dimethylpyrazole-4-carboxamide is CO[C@@H]1CCC[C@@H](NC(=O)c2cn(C)nc2C)[C@H]1O.
What is the InChIKey of N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is MSHKJOAGAOHKFI-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8-9(7-16(2)15-8)13(18)14-10-5-4-6-11(19-3)12(10)17/h7,10-12,17H,4-6H2,1-3H3,(H,14,18)/t10-,11-,12-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-1,3-dimethylpyrazole-4-carboxamide?
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 267.33 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 110125511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).