N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-5-methyl-1-propylpyrazole-4-carboxamide

C21H29N3O3 — CID 51595031

IUPACN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-5-methyl-1-propylpyrazole-4-carboxamide
SMILESCCCn1ncc(C(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c1C
InChIInChI=1S/C21H29N3O3/c1-5-9-24-15(4)17(13-22-24)21(25)23-20(14(2)3)16-7-8-18-19(12-16)27-11-6-10-26-18/h7-8,12-14,20H,5-6,9-11H2,1-4H3,(H,23,25)/t20-/m0/s1
InChIKeySELHIQVVOMAURC-FQEVSTJZSA-N
MW371.48 g/mol
LogP3.89
Rot. Bonds6

About N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-5-methyl-1-propylpyrazole-4-carboxamide

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-5-methyl-1-propylpyrazole-4-carboxamide (PubChem CID 51595031) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-5-methyl-1-propylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-5-methyl-1-propylpyrazole-4-carboxamide
PubChem CID51595031
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-5-methyl-1-propylpyrazole-4-carboxamide
SMILESCCCn1ncc(C(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c1C
InChIInChI=1S/C21H29N3O3/c1-5-9-24-15(4)17(13-22-24)21(25)23-20(14(2)3)16-7-8-18-19(12-16)27-11-6-10-26-18/h7-8,12-14,20H,5-6,9-11H2,1-4H3,(H,23,25)/t20-/m0/s1
InChIKeySELHIQVVOMAURC-FQEVSTJZSA-N
XLogP3.89
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563713
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 51931428
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide
CID 7671670
2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563714
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 46971054
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 51587438
6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide
CID 9114738
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 51226355
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide
CID 8895054
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-5-methylpyrazine-2-carboxamide
CID 27676248
(2S)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(3,5-dimethylpyrazol-1-yl)pentanamide
CID 92586805
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide
CID 39966975

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-5-methyl-1-propylpyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-5-methyl-1-propylpyrazole-4-carboxamide (CID 51595031) is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-5-methyl-1-propylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-5-methyl-1-propylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-5-methyl-1-propylpyrazole-4-carboxamide is CCCn1ncc(C(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c1C.
What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-5-methyl-1-propylpyrazole-4-carboxamide?
The InChIKey is SELHIQVVOMAURC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-5-9-24-15(4)17(13-22-24)21(25)23-20(14(2)3)16-7-8-18-19(12-16)27-11-6-10-26-18/h7-8,12-14,20H,5-6,9-11H2,1-4H3,(H,23,25)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-5-methyl-1-propylpyrazole-4-carboxamide?
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-5-methyl-1-propylpyrazole-4-carboxamide has a molecular weight of 371.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-5-methyl-1-propylpyrazole-4-carboxamide is sourced from PubChem (CID 51595031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).