N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

C15H14ClF3N4O3 — CID 2238745

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H14ClF3N4O3/c1-9-7-13(23(25)26)21-22(9)6-2-3-14(24)20-12-8-10(15(17,18)19)4-5-11(12)16/h4-5,7-8H,2-3,6H2,1H3,(H,20,24)
InChIKeyAOYQDYYBEIWDBW-UHFFFAOYSA-N
MW390.75 g/mol
LogP4.19
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 2238745) has the molecular formula C15H14ClF3N4O3 and a molecular weight of 390.75 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID2238745
Molecular FormulaC15H14ClF3N4O3
Molecular Weight390.75 g/mol
Exact Mass390.07
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H14ClF3N4O3/c1-9-7-13(23(25)26)21-22(9)6-2-3-14(24)20-12-8-10(15(17,18)19)4-5-11(12)16/h4-5,7-8H,2-3,6H2,1H3,(H,20,24)
InChIKeyAOYQDYYBEIWDBW-UHFFFAOYSA-N
XLogP4.19
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.75
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 46506012
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-[2-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoate
CID 2902130
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 841219
3-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 19541717
4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
CID 19583503
4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide
CID 12004778
4-(4-chloro-3-methylphenoxy)-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 19191291
N-(2-chloro-5-nitrophenyl)-3-(5-methylpyrazol-1-yl)propanamide
CID 19569884
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19285433
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19283141
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4502653

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 2238745) is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is AOYQDYYBEIWDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O3/c1-9-7-13(23(25)26)21-22(9)6-2-3-14(24)20-12-8-10(15(17,18)19)4-5-11(12)16/h4-5,7-8H,2-3,6H2,1H3,(H,20,24).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 390.75 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 2238745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).