N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-methylbenzamide

C26H21Cl2N3O4 — CID 93131418

IUPACN-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-methylbenzamide
SMILESCN(CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccc2c(c1)OCO2)C(=O)c1ccccc1Cl
InChIInChI=1S/C26H21Cl2N3O4/c1-30(26(33)18-7-3-5-9-20(18)28)14-25(32)31-22(16-10-11-23-24(12-16)35-15-34-23)13-21(29-31)17-6-2-4-8-19(17)27/h2-12,22H,13-15H2,1H3/t22-/m0/s1
InChIKeySHYFMBZXDIRFSO-QFIPXVFZSA-N
MW510.38 g/mol
LogP5.17
Rot. Bonds5

About N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-methylbenzamide

N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-methylbenzamide (PubChem CID 93131418) has the molecular formula C26H21Cl2N3O4 and a molecular weight of 510.38 g/mol. Its IUPAC name is N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-methylbenzamide
PubChem CID93131418
Molecular FormulaC26H21Cl2N3O4
Molecular Weight510.38 g/mol
Exact Mass509.09
IUPAC NameN-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-methylbenzamide
SMILESCN(CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccc2c(c1)OCO2)C(=O)c1ccccc1Cl
InChIInChI=1S/C26H21Cl2N3O4/c1-30(26(33)18-7-3-5-9-20(18)28)14-25(32)31-22(16-10-11-23-24(12-16)35-15-34-23)13-21(29-31)17-6-2-4-8-19(17)27/h2-12,22H,13-15H2,1H3/t22-/m0/s1
InChIKeySHYFMBZXDIRFSO-QFIPXVFZSA-N
XLogP5.17
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.38
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93227265
1-[3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 42844677
N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopentanecarboxamide
CID 93134248
N-[2-[3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 83274982
ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93227253
1-[2-[3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-tert-butyl-1-(2-methoxyethyl)urea
CID 51067749
N-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 98373524
2-chloro-N-methyl-N-[2-oxo-2-[(3R)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethyl]benzamide
CID 93131261
2-chloro-N-methyl-N-[2-[(3R)-3-(4-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]benzamide
CID 93132225
1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea
CID 93131676
N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 93129219
2-fluoro-N-[2-[5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylbenzamide
CID 83283430

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-methylbenzamide?
The IUPAC name of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-methylbenzamide (CID 93131418) is N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-methylbenzamide.
What is the SMILES notation for N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-methylbenzamide?
The canonical SMILES for N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-methylbenzamide is CN(CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccc2c(c1)OCO2)C(=O)c1ccccc1Cl.
What is the InChIKey of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-methylbenzamide?
The InChIKey is SHYFMBZXDIRFSO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H21Cl2N3O4/c1-30(26(33)18-7-3-5-9-20(18)28)14-25(32)31-22(16-10-11-23-24(12-16)35-15-34-23)13-21(29-31)17-6-2-4-8-19(17)27/h2-12,22H,13-15H2,1H3/t22-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-methylbenzamide?
N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-methylbenzamide has a molecular weight of 510.38 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-methylbenzamide is sourced from PubChem (CID 93131418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).