N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-ethyl-1-phenylpyrazole-4-carboxamide

C21H20ClN3O3 — CID 134043311

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-ethyl-1-phenylpyrazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cnn1-c1ccccc1
InChIInChI=1S/C21H20ClN3O3/c1-2-18-15(13-23-25(18)14-7-4-3-5-8-14)21(26)24-17-12-20-19(11-16(17)22)27-9-6-10-28-20/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H,24,26)
InChIKeyHVFZCNWYKWWZKE-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.50
Rot. Bonds4

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-ethyl-1-phenylpyrazole-4-carboxamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-ethyl-1-phenylpyrazole-4-carboxamide (PubChem CID 134043311) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-ethyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-ethyl-1-phenylpyrazole-4-carboxamide
PubChem CID134043311
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-ethyl-1-phenylpyrazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cnn1-c1ccccc1
InChIInChI=1S/C21H20ClN3O3/c1-2-18-15(13-23-25(18)14-7-4-3-5-8-14)21(26)24-17-12-20-19(11-16(17)22)27-9-6-10-28-20/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H,24,26)
InChIKeyHVFZCNWYKWWZKE-UHFFFAOYSA-N
XLogP4.50
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-ethyl-1-phenylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 55607612
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 55569850
N-[4-chloro-3-(methylcarbamoyl)phenyl]-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 55990233
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-methyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 39821356
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167973780
N-(3,4-dimethylphenyl)-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 46577913
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 112819306
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-1-(3-chlorophenyl)-5-ethylpyrazole-4-carboxamide
CID 55581448
1-benzyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazole-4-carboxamide
CID 46451156
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 55628324
1-(3-chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethylpyrazole-4-carboxamide
CID 46588715
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide
CID 17400861

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-ethyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-ethyl-1-phenylpyrazole-4-carboxamide (CID 134043311) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-ethyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-ethyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-ethyl-1-phenylpyrazole-4-carboxamide is CCc1c(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cnn1-c1ccccc1.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-ethyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is HVFZCNWYKWWZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-2-18-15(13-23-25(18)14-7-4-3-5-8-14)21(26)24-17-12-20-19(11-16(17)22)27-9-6-10-28-20/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H,24,26).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-ethyl-1-phenylpyrazole-4-carboxamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-ethyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 397.86 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-ethyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 134043311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).