(5R,6R,7S)-7-(4-chlorophenyl)-5-methyl-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde

C14H15ClN2O2 — CID 101415450

IUPAC(5R,6R,7S)-7-(4-chlorophenyl)-5-methyl-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde
SMILESC[C@@H]1[C@@H](C=O)[C@@H](c2ccc(Cl)cc2)N2CCC(=O)N12
InChIInChI=1S/C14H15ClN2O2/c1-9-12(8-18)14(10-2-4-11(15)5-3-10)16-7-6-13(19)17(9)16/h2-5,8-9,12,14H,6-7H2,1H3/t9-,12-,14-/m1/s1
InChIKeyCUKKTJMLZDWNIY-GAJTVXKRSA-N
MW278.74 g/mol
LogP2.05
Rot. Bonds2

About (5R,6R,7S)-7-(4-chlorophenyl)-5-methyl-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde

(5R,6R,7S)-7-(4-chlorophenyl)-5-methyl-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde (PubChem CID 101415450) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is (5R,6R,7S)-7-(4-chlorophenyl)-5-methyl-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde.

Molecular Properties

Compound Name(5R,6R,7S)-7-(4-chlorophenyl)-5-methyl-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde
PubChem CID101415450
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name(5R,6R,7S)-7-(4-chlorophenyl)-5-methyl-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde
SMILESC[C@@H]1[C@@H](C=O)[C@@H](c2ccc(Cl)cc2)N2CCC(=O)N12
InChIInChI=1S/C14H15ClN2O2/c1-9-12(8-18)14(10-2-4-11(15)5-3-10)16-7-6-13(19)17(9)16/h2-5,8-9,12,14H,6-7H2,1H3/t9-,12-,14-/m1/s1
InChIKeyCUKKTJMLZDWNIY-GAJTVXKRSA-N
XLogP2.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 122201985
(1R,8R)-1-(4-chlorophenyl)-2,6,7,8-tetrahydro-1H-pyrrolizine-3,5-dione
CID 70409991
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CID 11288191
4-(4-chlorophenyl)cyclohexan-1-one
CID 14617880
1-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]ethanone
CID 1475633
(2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390760
tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate
CID 90964644
(3R,4R)-3-amino-4-(4-chlorophenyl)-1-methylazetidin-2-one
CID 95733150
trans-(1R,2R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 6993920
(1R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 70153903
2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 175389640

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-7-(4-chlorophenyl)-5-methyl-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde?
The IUPAC name of (5R,6R,7S)-7-(4-chlorophenyl)-5-methyl-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde (CID 101415450) is (5R,6R,7S)-7-(4-chlorophenyl)-5-methyl-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde.
What is the SMILES notation for (5R,6R,7S)-7-(4-chlorophenyl)-5-methyl-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde?
The canonical SMILES for (5R,6R,7S)-7-(4-chlorophenyl)-5-methyl-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde is C[C@@H]1[C@@H](C=O)[C@@H](c2ccc(Cl)cc2)N2CCC(=O)N12.
What is the InChIKey of (5R,6R,7S)-7-(4-chlorophenyl)-5-methyl-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde?
The InChIKey is CUKKTJMLZDWNIY-GAJTVXKRSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-9-12(8-18)14(10-2-4-11(15)5-3-10)16-7-6-13(19)17(9)16/h2-5,8-9,12,14H,6-7H2,1H3/t9-,12-,14-/m1/s1.
What are the key properties of (5R,6R,7S)-7-(4-chlorophenyl)-5-methyl-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde?
(5R,6R,7S)-7-(4-chlorophenyl)-5-methyl-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde has a molecular weight of 278.74 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S)-7-(4-chlorophenyl)-5-methyl-3-oxo-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazole-6-carbaldehyde is sourced from PubChem (CID 101415450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).