N-[1-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide

C12H8Cl2F3N5O3 — CID 10883837

IUPACN-[1-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide
SMILESCCC(=O)Nc1c([N+](=O)[O-])cnn1-c1nc(Cl)c(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H8Cl2F3N5O3/c1-2-8(23)19-11-7(22(24)25)4-18-21(11)10-6(13)3-5(9(14)20-10)12(15,16)17/h3-4H,2H2,1H3,(H,19,23)
InChIKeyVGTGHXZNCXQUDS-UHFFFAOYSA-N
MW398.13 g/mol
LogP3.85
Rot. Bonds4

About N-[1-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide

N-[1-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide (PubChem CID 10883837) has the molecular formula C12H8Cl2F3N5O3 and a molecular weight of 398.13 g/mol. Its IUPAC name is N-[1-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[1-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide
PubChem CID10883837
Molecular FormulaC12H8Cl2F3N5O3
Molecular Weight398.13 g/mol
Exact Mass397.00
IUPAC NameN-[1-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide
SMILESCCC(=O)Nc1c([N+](=O)[O-])cnn1-c1nc(Cl)c(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H8Cl2F3N5O3/c1-2-8(23)19-11-7(22(24)25)4-18-21(11)10-6(13)3-5(9(14)20-10)12(15,16)17/h3-4H,2H2,1H3,(H,19,23)
InChIKeyVGTGHXZNCXQUDS-UHFFFAOYSA-N
XLogP3.85
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.13
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide
CID 57112938
potassium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide
CID 23686078
sodium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide
CID 23686079
4-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide
CID 19861564
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-5-yl]propanamide
CID 13373127
N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide
CID 54411831
methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 58376260
N-[1-(3,5-dichloro-2-pyridinyl)-4-nitropyrazol-5-yl]methanesulfonamide
CID 21291161
2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
CID 178201491
(1Z)-N-[1-[3-chloro-4-oxo-5-(trifluoromethyl)-1H-pyridin-2-yl]-4-nitropyrazol-5-yl]propanimidate
CID 135550565
2,6-dichloro-3-ethyl-5-(trifluoromethyl)pyridine
CID 139336058
N-(2-chloro-6-nitrophenyl)propanamide
CID 69018595

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide?
The IUPAC name of N-[1-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide (CID 10883837) is N-[1-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide.
What is the SMILES notation for N-[1-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide?
The canonical SMILES for N-[1-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide is CCC(=O)Nc1c([N+](=O)[O-])cnn1-c1nc(Cl)c(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[1-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide?
The InChIKey is VGTGHXZNCXQUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3N5O3/c1-2-8(23)19-11-7(22(24)25)4-18-21(11)10-6(13)3-5(9(14)20-10)12(15,16)17/h3-4H,2H2,1H3,(H,19,23).
What are the key properties of N-[1-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide?
N-[1-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide has a molecular weight of 398.13 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide is sourced from PubChem (CID 10883837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).