(6S)-2-(4-chlorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid

C14H13ClIN3O2 — CID 170327586

IUPAC(6S)-2-(4-chlorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
SMILESC[C@H]1Cn2nc(-c3ccc(Cl)cc3)c(I)c2CN1C(=O)O
InChIInChI=1S/C14H13ClIN3O2/c1-8-6-19-11(7-18(8)14(20)21)12(16)13(17-19)9-2-4-10(15)5-3-9/h2-5,8H,6-7H2,1H3,(H,20,21)/t8-/m0/s1
InChIKeyPMUUANVGUQMVNZ-QMMMGPOBSA-N
MW417.63 g/mol
LogP3.69
Rot. Bonds1

About (6S)-2-(4-chlorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid

(6S)-2-(4-chlorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (PubChem CID 170327586) has the molecular formula C14H13ClIN3O2 and a molecular weight of 417.63 g/mol. Its IUPAC name is (6S)-2-(4-chlorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.

Molecular Properties

Compound Name(6S)-2-(4-chlorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
PubChem CID170327586
Molecular FormulaC14H13ClIN3O2
Molecular Weight417.63 g/mol
Exact Mass416.97
IUPAC Name(6S)-2-(4-chlorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
SMILESC[C@H]1Cn2nc(-c3ccc(Cl)cc3)c(I)c2CN1C(=O)O
InChIInChI=1S/C14H13ClIN3O2/c1-8-6-19-11(7-18(8)14(20)21)12(16)13(17-19)9-2-4-10(15)5-3-9/h2-5,8H,6-7H2,1H3,(H,20,21)/t8-/m0/s1
InChIKeyPMUUANVGUQMVNZ-QMMMGPOBSA-N
XLogP3.69
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-(4-chlorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The IUPAC name of (6S)-2-(4-chlorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (CID 170327586) is (6S)-2-(4-chlorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.
What is the SMILES notation for (6S)-2-(4-chlorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The canonical SMILES for (6S)-2-(4-chlorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is C[C@H]1Cn2nc(-c3ccc(Cl)cc3)c(I)c2CN1C(=O)O.
What is the InChIKey of (6S)-2-(4-chlorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The InChIKey is PMUUANVGUQMVNZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13ClIN3O2/c1-8-6-19-11(7-18(8)14(20)21)12(16)13(17-19)9-2-4-10(15)5-3-9/h2-5,8H,6-7H2,1H3,(H,20,21)/t8-/m0/s1.
What are the key properties of (6S)-2-(4-chlorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
(6S)-2-(4-chlorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid has a molecular weight of 417.63 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(4-chlorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is sourced from PubChem (CID 170327586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).