4-[1-[6-(4-ethylsulfonyl-1,1,1-trifluorobutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-3-nitropyridin-2-amine

C19H19F3N6O4S — CID 155730404

IUPAC4-[1-[6-(4-ethylsulfonyl-1,1,1-trifluorobutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-3-nitropyridin-2-amine
SMILESCCS(=O)(=O)CCC(c1cccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)n1)C(F)(F)F
InChIInChI=1S/C19H19F3N6O4S/c1-2-33(31,32)9-7-14(19(20,21)22)15-4-3-5-16(26-15)27-11-12(10-25-27)13-6-8-24-18(23)17(13)28(29)30/h3-6,8,10-11,14H,2,7,9H2,1H3,(H2,23,24)
InChIKeyOECMWPFXOWJOFG-UHFFFAOYSA-N
MW484.46 g/mol
LogP3.29
Rot. Bonds8

About 4-[1-[6-(4-ethylsulfonyl-1,1,1-trifluorobutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-3-nitropyridin-2-amine

4-[1-[6-(4-ethylsulfonyl-1,1,1-trifluorobutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-3-nitropyridin-2-amine (PubChem CID 155730404) has the molecular formula C19H19F3N6O4S and a molecular weight of 484.46 g/mol. Its IUPAC name is 4-[1-[6-(4-ethylsulfonyl-1,1,1-trifluorobutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name4-[1-[6-(4-ethylsulfonyl-1,1,1-trifluorobutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-3-nitropyridin-2-amine
PubChem CID155730404
Molecular FormulaC19H19F3N6O4S
Molecular Weight484.46 g/mol
Exact Mass484.11
IUPAC Name4-[1-[6-(4-ethylsulfonyl-1,1,1-trifluorobutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-3-nitropyridin-2-amine
SMILESCCS(=O)(=O)CCC(c1cccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)n1)C(F)(F)F
InChIInChI=1S/C19H19F3N6O4S/c1-2-33(31,32)9-7-14(19(20,21)22)15-4-3-5-16(26-15)27-11-12(10-25-27)13-6-8-24-18(23)17(13)28(29)30/h3-6,8,10-11,14H,2,7,9H2,1H3,(H2,23,24)
InChIKeyOECMWPFXOWJOFG-UHFFFAOYSA-N
XLogP3.29
TPSA146.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[1-[6-(4-ethylsulfonyl-1,1,1-trifluorobutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-3-nitropyridin-2-amine?
The IUPAC name of 4-[1-[6-(4-ethylsulfonyl-1,1,1-trifluorobutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-3-nitropyridin-2-amine (CID 155730404) is 4-[1-[6-(4-ethylsulfonyl-1,1,1-trifluorobutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-3-nitropyridin-2-amine.
What is the SMILES notation for 4-[1-[6-(4-ethylsulfonyl-1,1,1-trifluorobutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-3-nitropyridin-2-amine?
The canonical SMILES for 4-[1-[6-(4-ethylsulfonyl-1,1,1-trifluorobutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-3-nitropyridin-2-amine is CCS(=O)(=O)CCC(c1cccc(-n2cc(-c3ccnc(N)c3[N+](=O)[O-])cn2)n1)C(F)(F)F.
What is the InChIKey of 4-[1-[6-(4-ethylsulfonyl-1,1,1-trifluorobutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-3-nitropyridin-2-amine?
The InChIKey is OECMWPFXOWJOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O4S/c1-2-33(31,32)9-7-14(19(20,21)22)15-4-3-5-16(26-15)27-11-12(10-25-27)13-6-8-24-18(23)17(13)28(29)30/h3-6,8,10-11,14H,2,7,9H2,1H3,(H2,23,24).
What are the key properties of 4-[1-[6-(4-ethylsulfonyl-1,1,1-trifluorobutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-3-nitropyridin-2-amine?
4-[1-[6-(4-ethylsulfonyl-1,1,1-trifluorobutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-3-nitropyridin-2-amine has a molecular weight of 484.46 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-(4-ethylsulfonyl-1,1,1-trifluorobutan-2-yl)-2-pyridinyl]pyrazol-4-yl]-3-nitropyridin-2-amine is sourced from PubChem (CID 155730404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).