(3R)-2-(2,4-dichlorophenyl)-3-iodo-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide

C15H17Cl2IN4O — CID 89378026

IUPAC(3R)-2-(2,4-dichlorophenyl)-3-iodo-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NN1CCCCC1)C1=NN(c2ccc(Cl)cc2Cl)[C@H](I)C1
InChIInChI=1S/C15H17Cl2IN4O/c16-10-4-5-13(11(17)8-10)22-14(18)9-12(19-22)15(23)20-21-6-2-1-3-7-21/h4-5,8,14H,1-3,6-7,9H2,(H,20,23)/t14-/m0/s1
InChIKeyLBOLYKRMRMFLBZ-AWEZNQCLSA-N
MW467.14 g/mol
LogP3.84
Rot. Bonds3

About (3R)-2-(2,4-dichlorophenyl)-3-iodo-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide

(3R)-2-(2,4-dichlorophenyl)-3-iodo-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 89378026) has the molecular formula C15H17Cl2IN4O and a molecular weight of 467.14 g/mol. Its IUPAC name is (3R)-2-(2,4-dichlorophenyl)-3-iodo-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3R)-2-(2,4-dichlorophenyl)-3-iodo-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
PubChem CID89378026
Molecular FormulaC15H17Cl2IN4O
Molecular Weight467.14 g/mol
Exact Mass465.98
IUPAC Name(3R)-2-(2,4-dichlorophenyl)-3-iodo-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NN1CCCCC1)C1=NN(c2ccc(Cl)cc2Cl)[C@H](I)C1
InChIInChI=1S/C15H17Cl2IN4O/c16-10-4-5-13(11(17)8-10)22-14(18)9-12(19-22)15(23)20-21-6-2-1-3-7-21/h4-5,8,14H,1-3,6-7,9H2,(H,20,23)/t14-/m0/s1
InChIKeyLBOLYKRMRMFLBZ-AWEZNQCLSA-N
XLogP3.84
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.14
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2,4-dichlorophenyl)-3-iodo-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3R)-2-(2,4-dichlorophenyl)-3-iodo-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide (CID 89378026) is (3R)-2-(2,4-dichlorophenyl)-3-iodo-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3R)-2-(2,4-dichlorophenyl)-3-iodo-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3R)-2-(2,4-dichlorophenyl)-3-iodo-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide is O=C(NN1CCCCC1)C1=NN(c2ccc(Cl)cc2Cl)[C@H](I)C1.
What is the InChIKey of (3R)-2-(2,4-dichlorophenyl)-3-iodo-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is LBOLYKRMRMFLBZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17Cl2IN4O/c16-10-4-5-13(11(17)8-10)22-14(18)9-12(19-22)15(23)20-21-6-2-1-3-7-21/h4-5,8,14H,1-3,6-7,9H2,(H,20,23)/t14-/m0/s1.
What are the key properties of (3R)-2-(2,4-dichlorophenyl)-3-iodo-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
(3R)-2-(2,4-dichlorophenyl)-3-iodo-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 467.14 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2,4-dichlorophenyl)-3-iodo-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 89378026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).