N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

C26H28N4O5 — CID 43030900

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)N(Cc3ccc4c(c3)OCO4)C3CCCC3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C26H28N4O5/c1-17-25(30(32)33)18(2)29(27-17)15-19-7-10-21(11-8-19)26(31)28(22-5-3-4-6-22)14-20-9-12-23-24(13-20)35-16-34-23/h7-13,22H,3-6,14-16H2,1-2H3
InChIKeyCFMACGNWNSRHLI-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.77
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 43030900) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
PubChem CID43030900
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)N(Cc3ccc4c(c3)OCO4)C3CCCC3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C26H28N4O5/c1-17-25(30(32)33)18(2)29(27-17)15-19-7-10-21(11-8-19)26(31)28(22-5-3-4-6-22)14-20-9-12-23-24(13-20)35-16-34-23/h7-13,22H,3-6,14-16H2,1-2H3
InChIKeyCFMACGNWNSRHLI-UHFFFAOYSA-N
XLogP4.77
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylpyridine-4-carboxamide
CID 8894049
4-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylbenzamide
CID 119317902
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-phenylbenzamide
CID 18281010
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 17088628
(E)-1-(1,3-benzodioxol-5-yl)-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]prop-2-en-1-one
CID 19568986
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 17414742
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 55908377
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 9225577
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide
CID 99810174
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide
CID 42723771

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (CID 43030900) is N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is Cc1nn(Cc2ccc(C(=O)N(Cc3ccc4c(c3)OCO4)C3CCCC3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is CFMACGNWNSRHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-17-25(30(32)33)18(2)29(27-17)15-19-7-10-21(11-8-19)26(31)28(22-5-3-4-6-22)14-20-9-12-23-24(13-20)35-16-34-23/h7-13,22H,3-6,14-16H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 476.53 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 43030900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).