N-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide

C17H19FN4O3 — CID 95307033

IUPACN-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)N[C@@H](c1ccc(F)cc1)C1CCC1
InChIInChI=1S/C17H19FN4O3/c18-14-6-4-13(5-7-14)17(12-2-1-3-12)20-16(23)8-9-21-11-15(10-19-21)22(24)25/h4-7,10-12,17H,1-3,8-9H2,(H,20,23)/t17-/m1/s1
InChIKeyGZZIGXQZHACBFM-QGZVFWFLSA-N
MW346.36 g/mol
LogP2.98
Rot. Bonds7

About N-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide

N-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 95307033) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is N-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID95307033
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC NameN-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)N[C@@H](c1ccc(F)cc1)C1CCC1
InChIInChI=1S/C17H19FN4O3/c18-14-6-4-13(5-7-14)17(12-2-1-3-12)20-16(23)8-9-21-11-15(10-19-21)22(24)25/h4-7,10-12,17H,1-3,8-9H2,(H,20,23)/t17-/m1/s1
InChIKeyGZZIGXQZHACBFM-QGZVFWFLSA-N
XLogP2.98
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.98
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

N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 94612179
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 60573569
N-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 95316294
4-amino-N-[cyclobutyl-(4-fluorophenyl)methyl]butanamide
CID 119318592
N-(3,5-difluorophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60573218
N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 95770990
N-[cyclobutyl-(4-fluorophenyl)methyl]-4-(methylamino)butanamide
CID 119775061
3-(4-nitropyrazol-1-yl)-N-[[(2S)-thiolan-2-yl]methyl]propanamide
CID 97076322
3-(4-nitropyrazol-1-yl)-N-(2-phenoxycyclopentyl)propanamide
CID 71876400
3-(4-nitropyrazol-1-yl)-N-[(1R,2R)-2-phenoxycyclopentyl]propanamide
CID 97082768
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19558492
N-(3-methylpiperidin-4-yl)-3-(4-nitropyrazol-1-yl)propanamide
CID 120556078

Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide (CID 95307033) is N-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide is O=C(CCn1cc([N+](=O)[O-])cn1)N[C@@H](c1ccc(F)cc1)C1CCC1.
What is the InChIKey of N-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is GZZIGXQZHACBFM-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H19FN4O3/c18-14-6-4-13(5-7-14)17(12-2-1-3-12)20-16(23)8-9-21-11-15(10-19-21)22(24)25/h4-7,10-12,17H,1-3,8-9H2,(H,20,23)/t17-/m1/s1.
What are the key properties of N-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide?
N-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 346.36 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 95307033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).