cis-(1S,2R)-2-[methyl-[(1-methyl-3-phenylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol

C18H25N3O — CID 77082472

IUPACcis-(1S,2R)-2-[methyl-[(1-methyl-3-phenylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol
SMILESCN(Cc1cn(C)nc1-c1ccccc1)[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C18H25N3O/c1-20(16-10-6-7-11-17(16)22)12-15-13-21(2)19-18(15)14-8-4-3-5-9-14/h3-5,8-9,13,16-17,22H,6-7,10-12H2,1-2H3/t16-,17+/m1/s1
InChIKeyREZXWVPSPAKLHN-SJORKVTESA-N
MW299.42 g/mol
LogP2.82
Rot. Bonds4

About cis-(1S,2R)-2-[methyl-[(1-methyl-3-phenylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol

cis-(1S,2R)-2-[methyl-[(1-methyl-3-phenylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol (PubChem CID 77082472) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is cis-(1S,2R)-2-[methyl-[(1-methyl-3-phenylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-2-[methyl-[(1-methyl-3-phenylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol
PubChem CID77082472
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Namecis-(1S,2R)-2-[methyl-[(1-methyl-3-phenylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol
SMILESCN(Cc1cn(C)nc1-c1ccccc1)[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C18H25N3O/c1-20(16-10-6-7-11-17(16)22)12-15-13-21(2)19-18(15)14-8-4-3-5-9-14/h3-5,8-9,13,16-17,22H,6-7,10-12H2,1-2H3/t16-,17+/m1/s1
InChIKeyREZXWVPSPAKLHN-SJORKVTESA-N
XLogP2.82
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[methyl-[(1-methyl-3-phenylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol?
The IUPAC name of cis-(1S,2R)-2-[methyl-[(1-methyl-3-phenylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol (CID 77082472) is cis-(1S,2R)-2-[methyl-[(1-methyl-3-phenylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,2R)-2-[methyl-[(1-methyl-3-phenylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,2R)-2-[methyl-[(1-methyl-3-phenylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol is CN(Cc1cn(C)nc1-c1ccccc1)[C@@H]1CCCC[C@@H]1O.
What is the InChIKey of cis-(1S,2R)-2-[methyl-[(1-methyl-3-phenylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol?
The InChIKey is REZXWVPSPAKLHN-SJORKVTESA-N. The full InChI is InChI=1S/C18H25N3O/c1-20(16-10-6-7-11-17(16)22)12-15-13-21(2)19-18(15)14-8-4-3-5-9-14/h3-5,8-9,13,16-17,22H,6-7,10-12H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[methyl-[(1-methyl-3-phenylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol?
cis-(1S,2R)-2-[methyl-[(1-methyl-3-phenylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol has a molecular weight of 299.42 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[methyl-[(1-methyl-3-phenylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 77082472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).