N-butyl-3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine

C18H21Cl2F3N4O2 — CID 14098147

IUPACN-butyl-3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine
SMILESCCCCNc1c([N+](=O)[O-])c(C(C)(C)C)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H21Cl2F3N4O2/c1-5-6-7-24-16-14(27(28)29)15(17(2,3)4)25-26(16)13-11(19)8-10(9-12(13)20)18(21,22)23/h8-9,24H,5-7H2,1-4H3
InChIKeyNDMKIRGRQOXVKE-UHFFFAOYSA-N
MW453.29 g/mol
LogP6.62
Rot. Bonds6

About N-butyl-3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine

N-butyl-3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine (PubChem CID 14098147) has the molecular formula C18H21Cl2F3N4O2 and a molecular weight of 453.29 g/mol. Its IUPAC name is N-butyl-3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-butyl-3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine
PubChem CID14098147
Molecular FormulaC18H21Cl2F3N4O2
Molecular Weight453.29 g/mol
Exact Mass452.10
IUPAC NameN-butyl-3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine
SMILESCCCCNc1c([N+](=O)[O-])c(C(C)(C)C)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H21Cl2F3N4O2/c1-5-6-7-24-16-14(27(28)29)15(17(2,3)4)25-26(16)13-11(19)8-10(9-12(13)20)18(21,22)23/h8-9,24H,5-7H2,1-4H3
InChIKeyNDMKIRGRQOXVKE-UHFFFAOYSA-N
XLogP6.62
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.29
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-butyl-3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine?
The IUPAC name of N-butyl-3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine (CID 14098147) is N-butyl-3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine.
What is the SMILES notation for N-butyl-3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine?
The canonical SMILES for N-butyl-3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine is CCCCNc1c([N+](=O)[O-])c(C(C)(C)C)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-butyl-3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine?
The InChIKey is NDMKIRGRQOXVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2F3N4O2/c1-5-6-7-24-16-14(27(28)29)15(17(2,3)4)25-26(16)13-11(19)8-10(9-12(13)20)18(21,22)23/h8-9,24H,5-7H2,1-4H3.
What are the key properties of N-butyl-3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine?
N-butyl-3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine has a molecular weight of 453.29 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine is sourced from PubChem (CID 14098147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).