N-[1-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide

C12H9ClF3N5O4 — CID 57112938

IUPACN-[1-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide
SMILESCCC(=O)Nc1c([N+](=O)[O-])cnn1-c1ncc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C12H9ClF3N5O4/c1-2-9(22)19-11-8(21(23)24)5-18-20(11)10-7(13)3-6(4-17-10)25-12(14,15)16/h3-5H,2H2,1H3,(H,19,22)
InChIKeyJNSXKEQZIXHEJL-UHFFFAOYSA-N
MW379.68 g/mol
LogP3.08
Rot. Bonds5

About N-[1-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide

N-[1-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide (PubChem CID 57112938) has the molecular formula C12H9ClF3N5O4 and a molecular weight of 379.68 g/mol. Its IUPAC name is N-[1-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[1-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide
PubChem CID57112938
Molecular FormulaC12H9ClF3N5O4
Molecular Weight379.68 g/mol
Exact Mass379.03
IUPAC NameN-[1-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide
SMILESCCC(=O)Nc1c([N+](=O)[O-])cnn1-c1ncc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C12H9ClF3N5O4/c1-2-9(22)19-11-8(21(23)24)5-18-20(11)10-7(13)3-6(4-17-10)25-12(14,15)16/h3-5H,2H2,1H3,(H,19,22)
InChIKeyJNSXKEQZIXHEJL-UHFFFAOYSA-N
XLogP3.08
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.68
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[1-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide
CID 10883837
4-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide
CID 19861564
N-[1-(3,5-dichloro-2-pyridinyl)-4-nitropyrazol-5-yl]methanesulfonamide
CID 21291161
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
3-(5-methyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 19568020
1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene
CID 19821773
2-(3,5-dichloro-2-pyridinyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 69083738
N-(2-chloro-6-nitrophenyl)propanamide
CID 69018595
N-(2-chloro-4-ethoxy-6-nitrophenyl)acetamide
CID 91674197
2-chloro-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028738
1-(5-chloro-3-nitro-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol
CID 133497669

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide?
The IUPAC name of N-[1-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide (CID 57112938) is N-[1-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide.
What is the SMILES notation for N-[1-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide?
The canonical SMILES for N-[1-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide is CCC(=O)Nc1c([N+](=O)[O-])cnn1-c1ncc(OC(F)(F)F)cc1Cl.
What is the InChIKey of N-[1-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide?
The InChIKey is JNSXKEQZIXHEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N5O4/c1-2-9(22)19-11-8(21(23)24)5-18-20(11)10-7(13)3-6(4-17-10)25-12(14,15)16/h3-5H,2H2,1H3,(H,19,22).
What are the key properties of N-[1-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide?
N-[1-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide has a molecular weight of 379.68 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide is sourced from PubChem (CID 57112938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).