6-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C22H23ClN4O3 — CID 78810846

IUPAC6-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCN(C)c1ccc(Cn2nccc2NC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C22H23ClN4O3/c1-26(2)17-6-4-15(5-7-17)14-27-20(8-9-24-27)25-22(28)16-12-18(23)21-19(13-16)29-10-3-11-30-21/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,25,28)
InChIKeyDVRPIDBDYHQFRL-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.06
Rot. Bonds5

About 6-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 78810846) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 6-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID78810846
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name6-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCN(C)c1ccc(Cn2nccc2NC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C22H23ClN4O3/c1-26(2)17-6-4-15(5-7-17)14-27-20(8-9-24-27)25-22(28)16-12-18(23)21-19(13-16)29-10-3-11-30-21/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,25,28)
InChIKeyDVRPIDBDYHQFRL-UHFFFAOYSA-N
XLogP4.06
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46616697
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2,4-dimethylbenzamide
CID 86906690
2-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-5-methylsulfonylbenzamide
CID 78806729
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 78826203
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-propylpyrazol-3-yl)acetamide
CID 38994894
6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29195478
N-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9192448
2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
CID 78806526
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
5-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 43068414
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 16575024
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 78810846) is 6-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is CN(C)c1ccc(Cn2nccc2NC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1.
What is the InChIKey of 6-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is DVRPIDBDYHQFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-26(2)17-6-4-15(5-7-17)14-27-20(8-9-24-27)25-22(28)16-12-18(23)21-19(13-16)29-10-3-11-30-21/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,25,28).
What are the key properties of 6-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 426.90 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 78810846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).