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

C18H23N3O3 — CID 110158788

IUPACN-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,1-dimethylpyrazole-3-carboxamide
SMILESCN(C(=O)c1ccn(C)n1)[C@@H]1CCC[C@@H](Oc2ccccc2)[C@@H]1O
InChIInChI=1S/C18H23N3O3/c1-20-12-11-14(19-20)18(23)21(2)15-9-6-10-16(17(15)22)24-13-7-4-3-5-8-13/h3-5,7-8,11-12,15-17,22H,6,9-10H2,1-2H3/t15-,16-,17-/m1/s1
InChIKeyNVKKFCBBFHPCDX-BRWVUGGUSA-N
MW329.40 g/mol
LogP1.85
Rot. Bonds4

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

N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,1-dimethylpyrazole-3-carboxamide (PubChem CID 110158788) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,1-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,1-dimethylpyrazole-3-carboxamide
PubChem CID110158788
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC NameN-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,1-dimethylpyrazole-3-carboxamide
SMILESCN(C(=O)c1ccn(C)n1)[C@@H]1CCC[C@@H](Oc2ccccc2)[C@@H]1O
InChIInChI=1S/C18H23N3O3/c1-20-12-11-14(19-20)18(23)21(2)15-9-6-10-16(17(15)22)24-13-7-4-3-5-8-13/h3-5,7-8,11-12,15-17,22H,6,9-10H2,1-2H3/t15-,16-,17-/m1/s1
InChIKeyNVKKFCBBFHPCDX-BRWVUGGUSA-N
XLogP1.85
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,1-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,1-dimethylpyrazole-3-carboxamide (CID 110158788) is N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,1-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,1-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,1-dimethylpyrazole-3-carboxamide is CN(C(=O)c1ccn(C)n1)[C@@H]1CCC[C@@H](Oc2ccccc2)[C@@H]1O.
What is the InChIKey of N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,1-dimethylpyrazole-3-carboxamide?
The InChIKey is NVKKFCBBFHPCDX-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-20-12-11-14(19-20)18(23)21(2)15-9-6-10-16(17(15)22)24-13-7-4-3-5-8-13/h3-5,7-8,11-12,15-17,22H,6,9-10H2,1-2H3/t15-,16-,17-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,1-dimethylpyrazole-3-carboxamide?
N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,1-dimethylpyrazole-3-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-N,1-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 110158788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).