N-(2-cyanoethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluorophenyl)acetamide

C16H16FN5O3 — CID 18195254

IUPACN-(2-cyanoethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluorophenyl)acetamide
SMILESCc1nn(CC(=O)N(CCC#N)c2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H16FN5O3/c1-11-16(22(24)25)12(2)21(19-11)10-15(23)20(9-3-8-18)14-6-4-13(17)5-7-14/h4-7H,3,9-10H2,1-2H3
InChIKeyWZUBSECVBDDTGJ-UHFFFAOYSA-N
MW345.33 g/mol
LogP2.49
Rot. Bonds6

About N-(2-cyanoethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluorophenyl)acetamide

N-(2-cyanoethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluorophenyl)acetamide (PubChem CID 18195254) has the molecular formula C16H16FN5O3 and a molecular weight of 345.33 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluorophenyl)acetamide
PubChem CID18195254
Molecular FormulaC16H16FN5O3
Molecular Weight345.33 g/mol
Exact Mass345.12
IUPAC NameN-(2-cyanoethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluorophenyl)acetamide
SMILESCc1nn(CC(=O)N(CCC#N)c2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H16FN5O3/c1-11-16(22(24)25)12(2)21(19-11)10-15(23)20(9-3-8-18)14-6-4-13(17)5-7-14/h4-7H,3,9-10H2,1-2H3
InChIKeyWZUBSECVBDDTGJ-UHFFFAOYSA-N
XLogP2.49
TPSA105.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
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

N-(3-amino-3-oxopropyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide
CID 134016192
2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869225
2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 39016445
[4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869443
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxyethyl)-N-propylacetamide
CID 60655946
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2646063
N-(2-cyanoethyl)-2-(4-fluorophenyl)-N-phenylacetamide
CID 24710774
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 112548180
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79382443
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 39030818
2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-prop-2-ynylamino]acetic acid
CID 79272126

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluorophenyl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluorophenyl)acetamide (CID 18195254) is N-(2-cyanoethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluorophenyl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluorophenyl)acetamide is Cc1nn(CC(=O)N(CCC#N)c2ccc(F)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(2-cyanoethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluorophenyl)acetamide?
The InChIKey is WZUBSECVBDDTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O3/c1-11-16(22(24)25)12(2)21(19-11)10-15(23)20(9-3-8-18)14-6-4-13(17)5-7-14/h4-7H,3,9-10H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluorophenyl)acetamide?
N-(2-cyanoethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluorophenyl)acetamide has a molecular weight of 345.33 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 18195254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).