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

C13H19ClN4O — CID 74241377

IUPAC(4-chloro-1,5-dimethylpyrazol-3-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone
SMILESCc1c(Cl)c(C(=O)N2[C@H]3CCNC[C@@H]2CC3)nn1C
InChIInChI=1S/C13H19ClN4O/c1-8-11(14)12(16-17(8)2)13(19)18-9-3-4-10(18)7-15-6-5-9/h9-10,15H,3-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyMFULVIKOTIOFIV-ZJUUUORDSA-N
MW282.77 g/mol
LogP1.35
Rot. Bonds1

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

(4-chloro-1,5-dimethylpyrazol-3-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone (PubChem CID 74241377) has the molecular formula C13H19ClN4O and a molecular weight of 282.77 g/mol. Its IUPAC name is (4-chloro-1,5-dimethylpyrazol-3-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1,5-dimethylpyrazol-3-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone
PubChem CID74241377
Molecular FormulaC13H19ClN4O
Molecular Weight282.77 g/mol
Exact Mass282.12
IUPAC Name(4-chloro-1,5-dimethylpyrazol-3-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone
SMILESCc1c(Cl)c(C(=O)N2[C@H]3CCNC[C@@H]2CC3)nn1C
InChIInChI=1S/C13H19ClN4O/c1-8-11(14)12(16-17(8)2)13(19)18-9-3-4-10(18)7-15-6-5-9/h9-10,15H,3-7H2,1-2H3/t9-,10+/m1/s1
InChIKeyMFULVIKOTIOFIV-ZJUUUORDSA-N
XLogP1.35
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-chloro-1,5-dimethylpyrazol-3-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone with MolForge

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Related Compounds

1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]azepane
CID 844749
(4-Chloro-1,5-dimethylpyrazol-3-yl)-pyrrolidin-1-ylmethanone
CID 841673
4-chloro-N-cyclopentyl-1,5-dimethyl-1H-pyrazole-3-carboxamide
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WO2021250648, Example 73
CID 162396438
4-chloro-1,5-dimethyl-N-[2-(propanoylamino)ethyl]pyrazole-3-carboxamide
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4-chloro-N-cyclopentyl-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4768561
4-chloro-N-cyclopentyl-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4768527
4-chloro-N-cyclooctyl-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4769852
4-chloro-N-cyclohexyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4769853
4-chloro-N-cycloheptyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4769854
(3R*,4S*)-1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-propylpyrrolidin-3-amine
CID 72866090
N-[rel-(3R,4S)-1-(2-amino-2-oxoethyl)-4-propyl-3-pyrrolidinyl]-4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxamide hydrochloride
CID 72892559

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,5-dimethylpyrazol-3-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone?
The IUPAC name of (4-chloro-1,5-dimethylpyrazol-3-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone (CID 74241377) is (4-chloro-1,5-dimethylpyrazol-3-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone.
What is the SMILES notation for (4-chloro-1,5-dimethylpyrazol-3-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone?
The canonical SMILES for (4-chloro-1,5-dimethylpyrazol-3-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone is Cc1c(Cl)c(C(=O)N2[C@H]3CCNC[C@@H]2CC3)nn1C.
What is the InChIKey of (4-chloro-1,5-dimethylpyrazol-3-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone?
The InChIKey is MFULVIKOTIOFIV-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H19ClN4O/c1-8-11(14)12(16-17(8)2)13(19)18-9-3-4-10(18)7-15-6-5-9/h9-10,15H,3-7H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (4-chloro-1,5-dimethylpyrazol-3-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone?
(4-chloro-1,5-dimethylpyrazol-3-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone has a molecular weight of 282.77 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,5-dimethylpyrazol-3-yl)-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]methanone is sourced from PubChem (CID 74241377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).