[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone

C13H16ClF3N4O — CID 74248089

IUPAC[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C13H16ClF3N4O/c1-20-10(9(14)11(19-20)13(15,16)17)12(22)21-7-2-3-8(21)6-18-5-4-7/h7-8,18H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyJICPJJOZLKHTFJ-SFYZADRCSA-N
MW336.75 g/mol
LogP2.06
Rot. Bonds1

About [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone

[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone (PubChem CID 74248089) has the molecular formula C13H16ClF3N4O and a molecular weight of 336.75 g/mol. Its IUPAC name is [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone.

Molecular Properties

Compound Name[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone
PubChem CID74248089
Molecular FormulaC13H16ClF3N4O
Molecular Weight336.75 g/mol
Exact Mass336.10
IUPAC Name[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C13H16ClF3N4O/c1-20-10(9(14)11(19-20)13(15,16)17)12(22)21-7-2-3-8(21)6-18-5-4-7/h7-8,18H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyJICPJJOZLKHTFJ-SFYZADRCSA-N
XLogP2.06
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone?
The IUPAC name of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone (CID 74248089) is [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone.
What is the SMILES notation for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone?
The canonical SMILES for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone is Cn1nc(C(F)(F)F)c(Cl)c1C(=O)N1[C@H]2CCNC[C@@H]1CC2.
What is the InChIKey of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone?
The InChIKey is JICPJJOZLKHTFJ-SFYZADRCSA-N. The full InChI is InChI=1S/C13H16ClF3N4O/c1-20-10(9(14)11(19-20)13(15,16)17)12(22)21-7-2-3-8(21)6-18-5-4-7/h7-8,18H,2-6H2,1H3/t7-,8+/m1/s1.
What are the key properties of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone?
[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone has a molecular weight of 336.75 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone is sourced from PubChem (CID 74248089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).