(3R,4S)-N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide

C23H26ClIN4O — CID 69112005

IUPAC(3R,4S)-N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@@H]1C(C(=O)NN2CCCCCC2)=NN(c2ccccc2Cl)[C@H]1c1ccc(I)cc1
InChIInChI=1S/C23H26ClIN4O/c1-16-21(23(30)27-28-14-6-2-3-7-15-28)26-29(20-9-5-4-8-19(20)24)22(16)17-10-12-18(25)13-11-17/h4-5,8-13,16,22H,2-3,6-7,14-15H2,1H3,(H,27,30)/t16-,22-/m1/s1
InChIKeyCGTXYNIJYFRQRS-OPAMFIHVSA-N
MW536.85 g/mol
LogP5.41
Rot. Bonds4

About (3R,4S)-N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide

(3R,4S)-N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 69112005) has the molecular formula C23H26ClIN4O and a molecular weight of 536.85 g/mol. Its IUPAC name is (3R,4S)-N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID69112005
Molecular FormulaC23H26ClIN4O
Molecular Weight536.85 g/mol
Exact Mass536.08
IUPAC Name(3R,4S)-N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@@H]1C(C(=O)NN2CCCCCC2)=NN(c2ccccc2Cl)[C@H]1c1ccc(I)cc1
InChIInChI=1S/C23H26ClIN4O/c1-16-21(23(30)27-28-14-6-2-3-7-15-28)26-29(20-9-5-4-8-19(20)24)22(16)17-10-12-18(25)13-11-17/h4-5,8-13,16,22H,2-3,6-7,14-15H2,1H3,(H,27,30)/t16-,22-/m1/s1
InChIKeyCGTXYNIJYFRQRS-OPAMFIHVSA-N
XLogP5.41
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.85
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3R,4S)-N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (CID 69112005) is (3R,4S)-N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3R,4S)-N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3R,4S)-N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is C[C@@H]1C(C(=O)NN2CCCCCC2)=NN(c2ccccc2Cl)[C@H]1c1ccc(I)cc1.
What is the InChIKey of (3R,4S)-N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is CGTXYNIJYFRQRS-OPAMFIHVSA-N. The full InChI is InChI=1S/C23H26ClIN4O/c1-16-21(23(30)27-28-14-6-2-3-7-15-28)26-29(20-9-5-4-8-19(20)24)22(16)17-10-12-18(25)13-11-17/h4-5,8-13,16,22H,2-3,6-7,14-15H2,1H3,(H,27,30)/t16-,22-/m1/s1.
What are the key properties of (3R,4S)-N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
(3R,4S)-N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 536.85 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 69112005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).