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

C15H14ClF3N4O4 — CID 7311368

IUPAC4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H14ClF3N4O4/c1-9-13(16)14(23(25)26)21-22(9)8-2-3-12(24)20-10-4-6-11(7-5-10)27-15(17,18)19/h4-7H,2-3,8H2,1H3,(H,20,24)
InChIKeyKMJFMYYSKYTNFP-UHFFFAOYSA-N
MW406.75 g/mol
LogP4.07
Rot. Bonds7

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

4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide (PubChem CID 7311368) has the molecular formula C15H14ClF3N4O4 and a molecular weight of 406.75 g/mol. Its IUPAC name is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide.

Molecular Properties

Compound Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
PubChem CID7311368
Molecular FormulaC15H14ClF3N4O4
Molecular Weight406.75 g/mol
Exact Mass406.07
IUPAC Name4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H14ClF3N4O4/c1-9-13(16)14(23(25)26)21-22(9)8-2-3-12(24)20-10-4-6-11(7-5-10)27-15(17,18)19/h4-7H,2-3,8H2,1H3,(H,20,24)
InChIKeyKMJFMYYSKYTNFP-UHFFFAOYSA-N
XLogP4.07
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.75
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide?
The IUPAC name of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide (CID 7311368) is 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide.
What is the SMILES notation for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide?
The canonical SMILES for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide is Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide?
The InChIKey is KMJFMYYSKYTNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O4/c1-9-13(16)14(23(25)26)21-22(9)8-2-3-12(24)20-10-4-6-11(7-5-10)27-15(17,18)19/h4-7H,2-3,8H2,1H3,(H,20,24).
What are the key properties of 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide?
4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide has a molecular weight of 406.75 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide is sourced from PubChem (CID 7311368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).