(2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

C14H13F3N4O3 — CID 95989737

IUPAC(2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESC[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H13F3N4O3/c1-9(20-8-12(7-19-20)21(23)24)13(22)18-6-10-3-2-4-11(5-10)14(15,16)17/h2-5,7-9H,6H2,1H3,(H,18,22)/t9-/m1/s1
InChIKeyRSFDBVIIHRPESL-SECBINFHSA-N
MW342.28 g/mol
LogP2.69
Rot. Bonds5

About (2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

(2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 95989737) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is (2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID95989737
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Name(2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESC[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H13F3N4O3/c1-9(20-8-12(7-19-20)21(23)24)13(22)18-6-10-3-2-4-11(5-10)14(15,16)17/h2-5,7-9H,6H2,1H3,(H,18,22)/t9-/m1/s1
InChIKeyRSFDBVIIHRPESL-SECBINFHSA-N
XLogP2.69
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(4-nitropyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4915850
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551746
N-(furan-2-ylmethyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 4918403
N-ethyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19534268
2-(4-nitropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
CID 19528811
(2S)-2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 95291139
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516062
2-(4-nitrophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2533156
2-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 4877482
2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19537723
2-(4-chloropyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19538644

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of (2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (CID 95989737) is (2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for (2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is C[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of (2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is RSFDBVIIHRPESL-SECBINFHSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c1-9(20-8-12(7-19-20)21(23)24)13(22)18-6-10-3-2-4-11(5-10)14(15,16)17/h2-5,7-9H,6H2,1H3,(H,18,22)/t9-/m1/s1.
What are the key properties of (2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
(2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 342.28 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 95989737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).