(2R)-N-[3-(3-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide

C17H21F3N6O3 — CID 29092584

IUPAC(2R)-N-[3-(3-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide
SMILESCC[C@H](C(=O)NCCCn1ccc([N+](=O)[O-])n1)n1nc(C(F)(F)F)c2c1CCC2
InChIInChI=1S/C17H21F3N6O3/c1-2-12(25-13-6-3-5-11(13)15(23-25)17(18,19)20)16(27)21-8-4-9-24-10-7-14(22-24)26(28)29/h7,10,12H,2-6,8-9H2,1H3,(H,21,27)/t12-/m1/s1
InChIKeyRWWDYOAGVIXDDT-GFCCVEGCSA-N
MW414.39 g/mol
LogP2.65
Rot. Bonds8

About (2R)-N-[3-(3-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide

(2R)-N-[3-(3-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide (PubChem CID 29092584) has the molecular formula C17H21F3N6O3 and a molecular weight of 414.39 g/mol. Its IUPAC name is (2R)-N-[3-(3-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide.

Molecular Properties

Compound Name(2R)-N-[3-(3-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide
PubChem CID29092584
Molecular FormulaC17H21F3N6O3
Molecular Weight414.39 g/mol
Exact Mass414.16
IUPAC Name(2R)-N-[3-(3-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide
SMILESCC[C@H](C(=O)NCCCn1ccc([N+](=O)[O-])n1)n1nc(C(F)(F)F)c2c1CCC2
InChIInChI=1S/C17H21F3N6O3/c1-2-12(25-13-6-3-5-11(13)15(23-25)17(18,19)20)16(27)21-8-4-9-24-10-7-14(22-24)26(28)29/h7,10,12H,2-6,8-9H2,1H3,(H,21,27)/t12-/m1/s1
InChIKeyRWWDYOAGVIXDDT-GFCCVEGCSA-N
XLogP2.65
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(2R)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanoic acid
CID 42573998
(2S)-N-[(2S)-1-(3-methylpyrazol-1-yl)propan-2-yl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide
CID 29092551
(2R)-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide
CID 29092574
(2R)-N-[(2S)-3-(4-chloropyrazol-1-yl)-2-methylpropyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide
CID 29092578
N-(5-methyl-1-propan-2-ylpyrazol-3-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide
CID 19591170
N-[1-(methoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide
CID 19591031
(2S)-N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide
CID 29092547
N-[4-chloro-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-3-yl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide
CID 19591022
1-heptyl-3-nitropyrazole
CID 50999822
(2R)-N-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]ethyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]propanamide
CID 51853240
N-[2-(3-methylpyrazol-1-yl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 16677485
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565995

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(3-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide?
The IUPAC name of (2R)-N-[3-(3-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide (CID 29092584) is (2R)-N-[3-(3-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide.
What is the SMILES notation for (2R)-N-[3-(3-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide?
The canonical SMILES for (2R)-N-[3-(3-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide is CC[C@H](C(=O)NCCCn1ccc([N+](=O)[O-])n1)n1nc(C(F)(F)F)c2c1CCC2.
What is the InChIKey of (2R)-N-[3-(3-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide?
The InChIKey is RWWDYOAGVIXDDT-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21F3N6O3/c1-2-12(25-13-6-3-5-11(13)15(23-25)17(18,19)20)16(27)21-8-4-9-24-10-7-14(22-24)26(28)29/h7,10,12H,2-6,8-9H2,1H3,(H,21,27)/t12-/m1/s1.
What are the key properties of (2R)-N-[3-(3-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide?
(2R)-N-[3-(3-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide has a molecular weight of 414.39 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(3-nitropyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]butanamide is sourced from PubChem (CID 29092584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).