5-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N,1-dimethylpyrazole-3-carboxamide

C22H29FN4O3 — CID 110164987

IUPAC5-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N,1-dimethylpyrazole-3-carboxamide
SMILESCN(C(=O)c1cc(-c2ccc(F)cc2)n(C)n1)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O
InChIInChI=1S/C22H29FN4O3/c1-25(18-4-3-5-19(21(18)28)27-10-12-30-13-11-27)22(29)17-14-20(26(2)24-17)15-6-8-16(23)9-7-15/h6-9,14,18-19,21,28H,3-5,10-13H2,1-2H3/t18-,19-,21-/m1/s1
InChIKeyPJLVEQBFAMNXKY-SFHLNBCPSA-N
MW416.50 g/mol
LogP1.91
Rot. Bonds4

About 5-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N,1-dimethylpyrazole-3-carboxamide

5-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N,1-dimethylpyrazole-3-carboxamide (PubChem CID 110164987) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N,1-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N,1-dimethylpyrazole-3-carboxamide
PubChem CID110164987
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Name5-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N,1-dimethylpyrazole-3-carboxamide
SMILESCN(C(=O)c1cc(-c2ccc(F)cc2)n(C)n1)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O
InChIInChI=1S/C22H29FN4O3/c1-25(18-4-3-5-19(21(18)28)27-10-12-30-13-11-27)22(29)17-14-20(26(2)24-17)15-6-8-16(23)9-7-15/h6-9,14,18-19,21,28H,3-5,10-13H2,1-2H3/t18-,19-,21-/m1/s1
InChIKeyPJLVEQBFAMNXKY-SFHLNBCPSA-N
XLogP1.91
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N,1-dimethylpyrazole-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N,1-dimethylpyrazole-3-carboxamide (CID 110164987) is 5-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N,1-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N,1-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N,1-dimethylpyrazole-3-carboxamide is CN(C(=O)c1cc(-c2ccc(F)cc2)n(C)n1)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O.
What is the InChIKey of 5-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N,1-dimethylpyrazole-3-carboxamide?
The InChIKey is PJLVEQBFAMNXKY-SFHLNBCPSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-25(18-4-3-5-19(21(18)28)27-10-12-30-13-11-27)22(29)17-14-20(26(2)24-17)15-6-8-16(23)9-7-15/h6-9,14,18-19,21,28H,3-5,10-13H2,1-2H3/t18-,19-,21-/m1/s1.
What are the key properties of 5-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N,1-dimethylpyrazole-3-carboxamide?
5-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N,1-dimethylpyrazole-3-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N,1-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 110164987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).