4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-quinolin-8-ylbenzamide

C22H19N5O3 — CID 28545545

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-quinolin-8-ylbenzamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3cccc4cccnc34)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O3/c1-14-21(27(29)30)15(2)26(25-14)13-16-8-10-18(11-9-16)22(28)24-19-7-3-5-17-6-4-12-23-20(17)19/h3-12H,13H2,1-2H3,(H,24,28)
InChIKeyFMNXKKMAVADPBC-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.26
Rot. Bonds5

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-quinolin-8-ylbenzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-quinolin-8-ylbenzamide (PubChem CID 28545545) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-quinolin-8-ylbenzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-quinolin-8-ylbenzamide
PubChem CID28545545
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-quinolin-8-ylbenzamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3cccc4cccnc34)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O3/c1-14-21(27(29)30)15(2)26(25-14)13-16-8-10-18(11-9-16)22(28)24-19-7-3-5-17-6-4-12-23-20(17)19/h3-12H,13H2,1-2H3,(H,24,28)
InChIKeyFMNXKKMAVADPBC-UHFFFAOYSA-N
XLogP4.26
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-iodophenyl)benzamide
CID 29201968
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19337732
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 46555064
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 27741139
N-(5-chloro-2-pyridinyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 34136566
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
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]-N-(2-methyl-4-propoxyphenyl)benzamide
CID 60540540
5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide
CID 56570822

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-quinolin-8-ylbenzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-quinolin-8-ylbenzamide (CID 28545545) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-quinolin-8-ylbenzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-quinolin-8-ylbenzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-quinolin-8-ylbenzamide is Cc1nn(Cc2ccc(C(=O)Nc3cccc4cccnc34)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-quinolin-8-ylbenzamide?
The InChIKey is FMNXKKMAVADPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-14-21(27(29)30)15(2)26(25-14)13-16-8-10-18(11-9-16)22(28)24-19-7-3-5-17-6-4-12-23-20(17)19/h3-12H,13H2,1-2H3,(H,24,28).
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-quinolin-8-ylbenzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-quinolin-8-ylbenzamide has a molecular weight of 401.43 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-quinolin-8-ylbenzamide is sourced from PubChem (CID 28545545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).