[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone

C18H22ClF2N5O2 — CID 51422215

IUPAC[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)C23C[C@H]4C[C@@H](C2)CC(n2cnc(Cl)n2)(C4)C3)[C@](O)(C(F)F)C1
InChIInChI=1S/C18H22ClF2N5O2/c1-10-3-18(28,13(20)21)26(23-10)14(27)16-4-11-2-12(5-16)7-17(6-11,8-16)25-9-22-15(19)24-25/h9,11-13,28H,2-8H2,1H3/t11-,12+,16?,17?,18-/m1/s1
InChIKeyNMNRLMIMXWVVET-OIGQPYSYSA-N
MW413.86 g/mol
LogP2.79
Rot. Bonds3

About [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone

[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (PubChem CID 51422215) has the molecular formula C18H22ClF2N5O2 and a molecular weight of 413.86 g/mol. Its IUPAC name is [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
PubChem CID51422215
Molecular FormulaC18H22ClF2N5O2
Molecular Weight413.86 g/mol
Exact Mass413.14
IUPAC Name[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)C23C[C@H]4C[C@@H](C2)CC(n2cnc(Cl)n2)(C4)C3)[C@](O)(C(F)F)C1
InChIInChI=1S/C18H22ClF2N5O2/c1-10-3-18(28,13(20)21)26(23-10)14(27)16-4-11-2-12(5-16)7-17(6-11,8-16)25-9-22-15(19)24-25/h9,11-13,28H,2-8H2,1H3/t11-,12+,16?,17?,18-/m1/s1
InChIKeyNMNRLMIMXWVVET-OIGQPYSYSA-N
XLogP2.79
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The IUPAC name of [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone (CID 51422215) is [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The canonical SMILES for [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)C23C[C@H]4C[C@@H](C2)CC(n2cnc(Cl)n2)(C4)C3)[C@](O)(C(F)F)C1.
What is the InChIKey of [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
The InChIKey is NMNRLMIMXWVVET-OIGQPYSYSA-N. The full InChI is InChI=1S/C18H22ClF2N5O2/c1-10-3-18(28,13(20)21)26(23-10)14(27)16-4-11-2-12(5-16)7-17(6-11,8-16)25-9-22-15(19)24-25/h9,11-13,28H,2-8H2,1H3/t11-,12+,16?,17?,18-/m1/s1.
What are the key properties of [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone?
[(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone has a molecular weight of 413.86 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-3-(3-chloro-1,2,4-triazol-1-yl)-1-adamantyl]-[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 51422215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).