N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(4-nitropyrazol-1-yl)propanamide

C13H20N4O3S — CID 95770990

IUPACN-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESCS[C@@H]1CCC[C@@H](NC(=O)CCn2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C13H20N4O3S/c1-21-12-4-2-3-10(7-12)15-13(18)5-6-16-9-11(8-14-16)17(19)20/h8-10,12H,2-7H2,1H3,(H,15,18)/t10-,12-/m1/s1
InChIKeyWELWGCSZYHMEDD-ZYHUDNBSSA-N
MW312.40 g/mol
LogP1.97
Rot. Bonds6

About N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(4-nitropyrazol-1-yl)propanamide

N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 95770990) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID95770990
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC NameN-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESCS[C@@H]1CCC[C@@H](NC(=O)CCn2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C13H20N4O3S/c1-21-12-4-2-3-10(7-12)15-13(18)5-6-16-9-11(8-14-16)17(19)20/h8-10,12H,2-7H2,1H3,(H,15,18)/t10-,12-/m1/s1
InChIKeyWELWGCSZYHMEDD-ZYHUDNBSSA-N
XLogP1.97
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.97
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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Related Compounds

N-(3-methylpiperidin-4-yl)-3-(4-nitropyrazol-1-yl)propanamide
CID 120556078
3-(4-nitropyrazol-1-yl)-N-(2-phenoxycyclopentyl)propanamide
CID 71876400
3-(4-nitropyrazol-1-yl)-N-[(1R,2R)-2-phenoxycyclopentyl]propanamide
CID 97082768
cis-(1S,3R)-3-[[2-(4-nitropyrazol-1-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676054
N-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 95307033
3-(4-nitropyrazol-1-yl)-N-[[(2S)-thiolan-2-yl]methyl]propanamide
CID 97076322
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
N-(4-hydroxycyclohexyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 43417279
N-cyclopentyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539729
N-(6-methyl-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60574033
3-amino-N-[[1-[3-(4-nitropyrazol-1-yl)propanoyl]piperidin-2-yl]methyl]propanamide
CID 120579109
N-cyclopropyl-3-(4-methylpyrazol-1-yl)propanamide
CID 19559575

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(4-nitropyrazol-1-yl)propanamide (CID 95770990) is N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(4-nitropyrazol-1-yl)propanamide is CS[C@@H]1CCC[C@@H](NC(=O)CCn2cc([N+](=O)[O-])cn2)C1.
What is the InChIKey of N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is WELWGCSZYHMEDD-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-21-12-4-2-3-10(7-12)15-13(18)5-6-16-9-11(8-14-16)17(19)20/h8-10,12H,2-7H2,1H3,(H,15,18)/t10-,12-/m1/s1.
What are the key properties of N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(4-nitropyrazol-1-yl)propanamide?
N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 312.40 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-3-methylsulfanylcyclohexyl]-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 95770990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).