trans-(1S,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-nitrocyclopropane-1-carboxamide

C15H24N4O3 — CID 95174335

IUPACtrans-(1S,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-nitrocyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])n(C(C)(C)C)n1
InChIInChI=1S/C15H24N4O3/c1-14(2,3)11-8-12(18(17-11)15(4,5)6)16-13(20)9-7-10(9)19(21)22/h8-10H,7H2,1-6H3,(H,16,20)/t9-,10-/m0/s1
InChIKeyLWGXPFVKYUFDGF-UWVGGRQHSA-N
MW308.38 g/mol
LogP2.54
Rot. Bonds3

About trans-(1S,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-nitrocyclopropane-1-carboxamide

trans-(1S,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-nitrocyclopropane-1-carboxamide (PubChem CID 95174335) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is trans-(1S,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-nitrocyclopropane-1-carboxamide
PubChem CID95174335
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Nametrans-(1S,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-nitrocyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])n(C(C)(C)C)n1
InChIInChI=1S/C15H24N4O3/c1-14(2,3)11-8-12(18(17-11)15(4,5)6)16-13(20)9-7-10(9)19(21)22/h8-10H,7H2,1-6H3,(H,16,20)/t9-,10-/m0/s1
InChIKeyLWGXPFVKYUFDGF-UWVGGRQHSA-N
XLogP2.54
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.54
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

3-amino-N-(1,3-ditert-butylpyrazol-5-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119747399
cis-(1R,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 99811336
1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754869
5-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 167921765
1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea
CID 770901
1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079262
N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-nitro-N-propylbenzamide
CID 1062241
1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122079257
N-(1,3-ditert-butylpyrazol-5-yl)-2-[ethyl(ethylcarbamoyl)amino]acetamide
CID 42733927
(E)-N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-N-ethyl-3-(4-nitrophenyl)prop-2-enamide
CID 42733273
N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-2,2-dimethyl-N-propylpropanamide
CID 42732187
1-(1,3-ditert-butylpyrazol-5-yl)-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 111926302

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-nitrocyclopropane-1-carboxamide (CID 95174335) is trans-(1S,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-nitrocyclopropane-1-carboxamide is CC(C)(C)c1cc(NC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])n(C(C)(C)C)n1.
What is the InChIKey of trans-(1S,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-nitrocyclopropane-1-carboxamide?
The InChIKey is LWGXPFVKYUFDGF-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-14(2,3)11-8-12(18(17-11)15(4,5)6)16-13(20)9-7-10(9)19(21)22/h8-10H,7H2,1-6H3,(H,16,20)/t9-,10-/m0/s1.
What are the key properties of trans-(1S,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-nitrocyclopropane-1-carboxamide?
trans-(1S,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-nitrocyclopropane-1-carboxamide has a molecular weight of 308.38 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 95174335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).