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

C18H23N5O4 — CID 120945256

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)NCC3CNCC3O)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O4/c1-11-17(23(26)27)12(2)22(21-11)10-13-3-5-14(6-4-13)18(25)20-8-15-7-19-9-16(15)24/h3-6,15-16,19,24H,7-10H2,1-2H3,(H,20,25)
InChIKeyBMSRXLFKYRIJLS-UHFFFAOYSA-N
MW373.41 g/mol
LogP0.77
Rot. Bonds6

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

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide (PubChem CID 120945256) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
PubChem CID120945256
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)NCC3CNCC3O)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O4/c1-11-17(23(26)27)12(2)22(21-11)10-13-3-5-14(6-4-13)18(25)20-8-15-7-19-9-16(15)24/h3-6,15-16,19,24H,7-10H2,1-2H3,(H,20,25)
InChIKeyBMSRXLFKYRIJLS-UHFFFAOYSA-N
XLogP0.77
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.77
H-Bond Donors ≤ 53
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

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 27741139
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
N-[[1-(dimethylamino)cycloheptyl]methyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 33262857
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 27681722
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 24619905
N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 31165035
methyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate
CID 46451174
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide (CID 120945256) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide is Cc1nn(Cc2ccc(C(=O)NCC3CNCC3O)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide?
The InChIKey is BMSRXLFKYRIJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-11-17(23(26)27)12(2)22(21-11)10-13-3-5-14(6-4-13)18(25)20-8-15-7-19-9-16(15)24/h3-6,15-16,19,24H,7-10H2,1-2H3,(H,20,25).
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide has a molecular weight of 373.41 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 120945256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).