N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide

C23H24ClN3O3 — CID 55607612

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)Nc3cc4c(cc3Cl)OCCCO4)c2C(C)C)cc1
InChIInChI=1S/C23H24ClN3O3/c1-14(2)22-17(13-25-27(22)16-7-5-15(3)6-8-16)23(28)26-19-12-21-20(11-18(19)24)29-9-4-10-30-21/h5-8,11-14H,4,9-10H2,1-3H3,(H,26,28)
InChIKeyGUTXORFGDBUJBW-UHFFFAOYSA-N
MW425.92 g/mol
LogP5.37
Rot. Bonds4

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide (PubChem CID 55607612) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
PubChem CID55607612
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)Nc3cc4c(cc3Cl)OCCCO4)c2C(C)C)cc1
InChIInChI=1S/C23H24ClN3O3/c1-14(2)22-17(13-25-27(22)16-7-5-15(3)6-8-16)23(28)26-19-12-21-20(11-18(19)24)29-9-4-10-30-21/h5-8,11-14H,4,9-10H2,1-3H3,(H,26,28)
InChIKeyGUTXORFGDBUJBW-UHFFFAOYSA-N
XLogP5.37
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.92
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 134043311
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)-3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 43054705
N-(5-chloro-2-hydroxyphenyl)-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 56581255
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dimethylquinoline-3-carboxamide
CID 39821091
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167973780
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 55686042
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55460844
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 55605662
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylfuran-2-carboxamide
CID 34277217
N-(2-methoxy-5-nitrophenyl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 47026238
2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-N-(2-chloro-4-methylphenyl)acetamide
CID 37223637

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide (CID 55607612) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide is Cc1ccc(-n2ncc(C(=O)Nc3cc4c(cc3Cl)OCCCO4)c2C(C)C)cc1.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is GUTXORFGDBUJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-14(2)22-17(13-25-27(22)16-7-5-15(3)6-8-16)23(28)26-19-12-21-20(11-18(19)24)29-9-4-10-30-21/h5-8,11-14H,4,9-10H2,1-3H3,(H,26,28).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 425.92 g/mol, XLogP of 5.37, 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)-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 55607612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).