4-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide

C14H10Cl3F3N4O3 — CID 19861564

IUPAC4-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide
SMILESO=C(CCCCl)Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H10Cl3F3N4O3/c15-3-1-2-11(25)22-13-10(24(26)27)6-21-23(13)12-8(16)4-7(5-9(12)17)14(18,19)20/h4-6H,1-3H2,(H,22,25)
InChIKeyBWMPFUZEXJZLRE-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.06
Rot. Bonds6

About 4-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide

4-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide (PubChem CID 19861564) has the molecular formula C14H10Cl3F3N4O3 and a molecular weight of 445.61 g/mol. Its IUPAC name is 4-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide
PubChem CID19861564
Molecular FormulaC14H10Cl3F3N4O3
Molecular Weight445.61 g/mol
Exact Mass443.98
IUPAC Name4-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide
SMILESO=C(CCCCl)Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H10Cl3F3N4O3/c15-3-1-2-11(25)22-13-10(24(26)27)6-21-23(13)12-8(16)4-7(5-9(12)17)14(18,19)20/h4-6H,1-3H2,(H,22,25)
InChIKeyBWMPFUZEXJZLRE-UHFFFAOYSA-N
XLogP5.06
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide?
The IUPAC name of 4-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide (CID 19861564) is 4-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide.
What is the SMILES notation for 4-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide?
The canonical SMILES for 4-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide is O=C(CCCCl)Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide?
The InChIKey is BWMPFUZEXJZLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3F3N4O3/c15-3-1-2-11(25)22-13-10(24(26)27)6-21-23(13)12-8(16)4-7(5-9(12)17)14(18,19)20/h4-6H,1-3H2,(H,22,25).
What are the key properties of 4-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide?
4-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide has a molecular weight of 445.61 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide is sourced from PubChem (CID 19861564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).