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

C23H24ClN3O3 — CID 31793975

IUPAC6-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C23H24ClN3O3/c1-15-19(16(2)27(25-15)18-8-5-4-6-9-18)14-26(3)23(28)17-12-20(24)22-21(13-17)29-10-7-11-30-22/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3
InChIKeyTYULJUSWFLRSFR-UHFFFAOYSA-N
MW425.92 g/mol
LogP4.58
Rot. Bonds4

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

6-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 31793975) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 6-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID31793975
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name6-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C23H24ClN3O3/c1-15-19(16(2)27(25-15)18-8-5-4-6-9-18)14-26(3)23(28)17-12-20(24)22-21(13-17)29-10-7-11-30-22/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3
InChIKeyTYULJUSWFLRSFR-UHFFFAOYSA-N
XLogP4.58
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 39442295
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-pyrrol-1-ylbenzamide
CID 17395620
2-(3,4-dichlorophenyl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 39763365
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,6-dimethylpyridine-3-carboxamide
CID 51331839
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-methylsulfinylbenzamide
CID 51187625
N-benzyl-6-chloro-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 71897841
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(tetrazol-1-yl)benzamide
CID 32544801
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,6-dimethylpyridine-2-carboxamide
CID 33214740
3-(benzenesulfonamido)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzamide
CID 17447862
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethyl-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 9206070
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 37205010
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-phenylimidazole-4-carboxamide
CID 9462410

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 31793975) is 6-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 6-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is TYULJUSWFLRSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-15-19(16(2)27(25-15)18-8-5-4-6-9-18)14-26(3)23(28)17-12-20(24)22-21(13-17)29-10-7-11-30-22/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3.
What are the key properties of 6-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 425.92 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 31793975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).