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

C12H9ClF3N5O3 — CID 10872190

IUPACN-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide
SMILESCCC(=O)Nc1c([N+](=O)[O-])cnn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H9ClF3N5O3/c1-2-9(22)19-11-8(21(23)24)5-18-20(11)10-7(13)3-6(4-17-10)12(14,15)16/h3-5H,2H2,1H3,(H,19,22)
InChIKeyURKIMXZXGGKBCM-UHFFFAOYSA-N
MW363.68 g/mol
LogP3.20
Rot. Bonds4

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

N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide (PubChem CID 10872190) has the molecular formula C12H9ClF3N5O3 and a molecular weight of 363.68 g/mol. Its IUPAC name is N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide
PubChem CID10872190
Molecular FormulaC12H9ClF3N5O3
Molecular Weight363.68 g/mol
Exact Mass363.03
IUPAC NameN-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide
SMILESCCC(=O)Nc1c([N+](=O)[O-])cnn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H9ClF3N5O3/c1-2-9(22)19-11-8(21(23)24)5-18-20(11)10-7(13)3-6(4-17-10)12(14,15)16/h3-5H,2H2,1H3,(H,19,22)
InChIKeyURKIMXZXGGKBCM-UHFFFAOYSA-N
XLogP3.20
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.68
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide?
The IUPAC name of N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide (CID 10872190) is N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide.
What is the SMILES notation for N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide?
The canonical SMILES for N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide is CCC(=O)Nc1c([N+](=O)[O-])cnn1-c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide?
The InChIKey is URKIMXZXGGKBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N5O3/c1-2-9(22)19-11-8(21(23)24)5-18-20(11)10-7(13)3-6(4-17-10)12(14,15)16/h3-5H,2H2,1H3,(H,19,22).
What are the key properties of N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide?
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide has a molecular weight of 363.68 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide is sourced from PubChem (CID 10872190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).