4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide

C19H17IN4O3 — CID 29201968

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3ccccc3I)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H17IN4O3/c1-12-18(24(26)27)13(2)23(22-12)11-14-7-9-15(10-8-14)19(25)21-17-6-4-3-5-16(17)20/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyPLVYEKZYKMUOLY-UHFFFAOYSA-N
MW476.27 g/mol
LogP4.31
Rot. Bonds5

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide (PubChem CID 29201968) has the molecular formula C19H17IN4O3 and a molecular weight of 476.27 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide
PubChem CID29201968
Molecular FormulaC19H17IN4O3
Molecular Weight476.27 g/mol
Exact Mass476.03
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3ccccc3I)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H17IN4O3/c1-12-18(24(26)27)13(2)23(22-12)11-14-7-9-15(10-8-14)19(25)21-17-6-4-3-5-16(17)20/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyPLVYEKZYKMUOLY-UHFFFAOYSA-N
XLogP4.31
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.27
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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]-N-quinolin-8-ylbenzamide
CID 28545545
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
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-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide
CID 16960648
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275585
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
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-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide
CID 56570822
N-(5-chloro-2-pyridinyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 34136566

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide (CID 29201968) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide is Cc1nn(Cc2ccc(C(=O)Nc3ccccc3I)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide?
The InChIKey is PLVYEKZYKMUOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN4O3/c1-12-18(24(26)27)13(2)23(22-12)11-14-7-9-15(10-8-14)19(25)21-17-6-4-3-5-16(17)20/h3-10H,11H2,1-2H3,(H,21,25).
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide has a molecular weight of 476.27 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide is sourced from PubChem (CID 29201968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).