(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide

C14H13F3N4O3 — CID 7642049

IUPAC(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1nn([C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13F3N4O3/c1-6-13(21(23)24)7(2)20(19-6)8(3)14(22)18-10-5-4-9(15)11(16)12(10)17/h4-5,8H,1-3H3,(H,18,22)/t8-/m0/s1
InChIKeyKSDMDHQEMUUCON-QMMMGPOBSA-N
MW342.28 g/mol
LogP3.03
Rot. Bonds4

About (2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide

(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 7642049) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID7642049
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Name(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1nn([C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13F3N4O3/c1-6-13(21(23)24)7(2)20(19-6)8(3)14(22)18-10-5-4-9(15)11(16)12(10)17/h4-5,8H,1-3H3,(H,18,22)/t8-/m0/s1
InChIKeyKSDMDHQEMUUCON-QMMMGPOBSA-N
XLogP3.03
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

(2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1257265
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1256201
(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 1256541
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528443
N-(3-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528429
N-(2,6-dichlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528452
(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 823261
N-(2,5-dimethoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 84601774
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 19528674
1-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 998599
1-[[(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 998597
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528433

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide (CID 7642049) is (2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide is Cc1nn([C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)c(C)c1[N+](=O)[O-].
What is the InChIKey of (2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is KSDMDHQEMUUCON-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c1-6-13(21(23)24)7(2)20(19-6)8(3)14(22)18-10-5-4-9(15)11(16)12(10)17/h4-5,8H,1-3H3,(H,18,22)/t8-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 342.28 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 7642049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).