N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide

C20H17Cl2N3O3 — CID 55773493

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H17Cl2N3O3/c21-15-2-4-16(5-3-15)25-12-14(11-24-25)20(26)23-10-13-8-17(22)19-18(9-13)27-6-1-7-28-19/h2-5,8-9,11-12H,1,6-7,10H2,(H,23,26)
InChIKeyRUEZFGPGTXPICC-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.27
Rot. Bonds4

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide (PubChem CID 55773493) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide
PubChem CID55773493
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide
SMILESO=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H17Cl2N3O3/c21-15-2-4-16(5-3-15)25-12-14(11-24-25)20(26)23-10-13-8-17(22)19-18(9-13)27-6-1-7-28-19/h2-5,8-9,11-12H,1,6-7,10H2,(H,23,26)
InChIKeyRUEZFGPGTXPICC-UHFFFAOYSA-N
XLogP4.27
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-pyrazol-1-ylbenzamide
CID 9405597
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 9292314
4-(5-amino-3-methylpyrazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]benzamide
CID 46974323
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
3-chloro-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]benzamide
CID 78867495
N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide
CID 36937486
6-chloro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 37312968
1-(4-chlorophenyl)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 78888339
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(difluoromethoxy)benzamide
CID 9048850
1-(4-chlorophenyl)-N-[(2-ethoxy-4-pyridinyl)methyl]pyrazole-4-carboxamide
CID 55841094
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-4-nitrobenzamide
CID 9048851
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(dimethylsulfamoyl)benzamide
CID 17427985

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide (CID 55773493) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide is O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide?
The InChIKey is RUEZFGPGTXPICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c21-15-2-4-16(5-3-15)25-12-14(11-24-25)20(26)23-10-13-8-17(22)19-18(9-13)27-6-1-7-28-19/h2-5,8-9,11-12H,1,6-7,10H2,(H,23,26).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide has a molecular weight of 418.28 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55773493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).