N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide

C17H18N6O3 — CID 19515989

IUPACN-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCc1cc(C)n(Cc2cccc(NC(=O)Cn3cc([N+](=O)[O-])cn3)c2)n1
InChIInChI=1S/C17H18N6O3/c1-12-6-13(2)22(20-12)9-14-4-3-5-15(7-14)19-17(24)11-21-10-16(8-18-21)23(25)26/h3-8,10H,9,11H2,1-2H3,(H,19,24)
InChIKeyXVHWTNUZZDHCFB-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.29
Rot. Bonds6

About N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide

N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 19515989) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID19515989
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC NameN-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCc1cc(C)n(Cc2cccc(NC(=O)Cn3cc([N+](=O)[O-])cn3)c2)n1
InChIInChI=1S/C17H18N6O3/c1-12-6-13(2)22(20-12)9-14-4-3-5-15(7-14)19-17(24)11-21-10-16(8-18-21)23(25)26/h3-8,10H,9,11H2,1-2H3,(H,19,24)
InChIKeyXVHWTNUZZDHCFB-UHFFFAOYSA-N
XLogP2.29
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
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

[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid
CID 130338861
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565922
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516062
N'-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-N-ethylbutanediamide
CID 146087761
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-nitropyridin-2-amine
CID 133293583
3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]propanamide
CID 19565653
N-(4-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19579263
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]acetamide
CID 19525235
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519175
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562518
methyl 2-[3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]phenyl]propanoate
CID 126815110
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522211

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide (CID 19515989) is N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide is Cc1cc(C)n(Cc2cccc(NC(=O)Cn3cc([N+](=O)[O-])cn3)c2)n1.
What is the InChIKey of N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is XVHWTNUZZDHCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-12-6-13(2)22(20-12)9-14-4-3-5-15(7-14)19-17(24)11-21-10-16(8-18-21)23(25)26/h3-8,10H,9,11H2,1-2H3,(H,19,24).
What are the key properties of N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 354.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19515989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).