(4R,5R)-4,5-dimethyl-4,5-dihydro-1H-pyrazole-3-carbonyl chloride

C6H9ClN2O — CID 59287298

IUPAC(4R,5R)-4,5-dimethyl-4,5-dihydro-1H-pyrazole-3-carbonyl chloride
SMILESC[C@H]1NN=C(C(=O)Cl)[C@@H]1C
InChIInChI=1S/C6H9ClN2O/c1-3-4(2)8-9-5(3)6(7)10/h3-4,8H,1-2H3/t3-,4-/m1/s1
InChIKeyJAYBPNGEQLGJPT-QWWZWVQMSA-N
MW160.60 g/mol
LogP0.74
Rot. Bonds1

About (4R,5R)-4,5-dimethyl-4,5-dihydro-1H-pyrazole-3-carbonyl chloride

(4R,5R)-4,5-dimethyl-4,5-dihydro-1H-pyrazole-3-carbonyl chloride (PubChem CID 59287298) has the molecular formula C6H9ClN2O and a molecular weight of 160.60 g/mol. Its IUPAC name is (4R,5R)-4,5-dimethyl-4,5-dihydro-1H-pyrazole-3-carbonyl chloride.

Molecular Properties

Compound Name(4R,5R)-4,5-dimethyl-4,5-dihydro-1H-pyrazole-3-carbonyl chloride
PubChem CID59287298
Molecular FormulaC6H9ClN2O
Molecular Weight160.60 g/mol
Exact Mass160.04
IUPAC Name(4R,5R)-4,5-dimethyl-4,5-dihydro-1H-pyrazole-3-carbonyl chloride
SMILESC[C@H]1NN=C(C(=O)Cl)[C@@H]1C
InChIInChI=1S/C6H9ClN2O/c1-3-4(2)8-9-5(3)6(7)10/h3-4,8H,1-2H3/t3-,4-/m1/s1
InChIKeyJAYBPNGEQLGJPT-QWWZWVQMSA-N
XLogP0.74
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 130835086
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CID 140532059
2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl chloride
CID 10703139
(3S,4S)-3-(5-bromothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl chloride
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2,5-dihydrofuran-2,3,4,5-tetracarbonyl chloride
CID 87627274
N,N,3-trimethylaziridine-2-carboxamide
CID 15864839
bicyclo[4.2.0]octa-2,4,7-triene-2,5-dicarbonyl chloride
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1-(5-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)ethanone
CID 59161588
1-[(5R)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]ethanone
CID 99990046
methyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 2928896
ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 1037431

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-dimethyl-4,5-dihydro-1H-pyrazole-3-carbonyl chloride?
The IUPAC name of (4R,5R)-4,5-dimethyl-4,5-dihydro-1H-pyrazole-3-carbonyl chloride (CID 59287298) is (4R,5R)-4,5-dimethyl-4,5-dihydro-1H-pyrazole-3-carbonyl chloride.
What is the SMILES notation for (4R,5R)-4,5-dimethyl-4,5-dihydro-1H-pyrazole-3-carbonyl chloride?
The canonical SMILES for (4R,5R)-4,5-dimethyl-4,5-dihydro-1H-pyrazole-3-carbonyl chloride is C[C@H]1NN=C(C(=O)Cl)[C@@H]1C.
What is the InChIKey of (4R,5R)-4,5-dimethyl-4,5-dihydro-1H-pyrazole-3-carbonyl chloride?
The InChIKey is JAYBPNGEQLGJPT-QWWZWVQMSA-N. The full InChI is InChI=1S/C6H9ClN2O/c1-3-4(2)8-9-5(3)6(7)10/h3-4,8H,1-2H3/t3-,4-/m1/s1.
What are the key properties of (4R,5R)-4,5-dimethyl-4,5-dihydro-1H-pyrazole-3-carbonyl chloride?
(4R,5R)-4,5-dimethyl-4,5-dihydro-1H-pyrazole-3-carbonyl chloride has a molecular weight of 160.60 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-dimethyl-4,5-dihydro-1H-pyrazole-3-carbonyl chloride is sourced from PubChem (CID 59287298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).