N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

C13H20N4O4 — CID 95906592

IUPACN-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCO[C@@]1(C)C[C@@H](NC(=O)c2n[nH]c(C)c2[N+](=O)[O-])C1(C)C
InChIInChI=1S/C13H20N4O4/c1-7-10(17(19)20)9(16-15-7)11(18)14-8-6-13(4,21-5)12(8,2)3/h8H,6H2,1-5H3,(H,14,18)(H,15,16)/t8-,13+/m1/s1
InChIKeyCZNFCTKYXJQOQN-OQPBUACISA-N
MW296.33 g/mol
LogP1.56
Rot. Bonds4

About N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 95906592) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID95906592
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC NameN-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCO[C@@]1(C)C[C@@H](NC(=O)c2n[nH]c(C)c2[N+](=O)[O-])C1(C)C
InChIInChI=1S/C13H20N4O4/c1-7-10(17(19)20)9(16-15-7)11(18)14-8-6-13(4,21-5)12(8,2)3/h8H,6H2,1-5H3,(H,14,18)(H,15,16)/t8-,13+/m1/s1
InChIKeyCZNFCTKYXJQOQN-OQPBUACISA-N
XLogP1.56
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
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

1H-Pyrazole-3-carboxamide, 5-methyl-N-(3-methylbutyl)-4-nitro-
CID 3061960
Pyrazole,3-methyl-4-nitro-5-(N-propylcarboxamido
CID 12735722
Pyrazole,3-methyl-4-nitro-5-(N-ethylcarboxamido)
CID 23273878
Pyrazole,3-Me-4-nitro-5-(N-decylcarboxamido)
CID 23275950
5-methyl-4-nitro-N-propan-2-yl-1H-pyrazole-3-carboxamide
CID 141355231
N-butyl-5-ethyl-4-nitro-1H-pyrazole-3-carboxamide
CID 141411593
5-ethyl-4-nitro-N-pentyl-1H-pyrazole-3-carboxamide
CID 141411595
5-ethyl-N-hexyl-4-nitro-1H-pyrazole-3-carboxamide
CID 141411600
Pyrazole3methyl4nitro5nbutylcarboxamido
CID 12735723
Pyrazole3methyl4nitro5ncyclopropylcarboxamido
CID 15126159
Pyrazole3methyl4nitro5ncyclopentylcarboxamido
CID 23274563
Pyrazole3methyl4nitro5ncyclohexylcarboxamido
CID 23274837

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (CID 95906592) is N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is CO[C@@]1(C)C[C@@H](NC(=O)c2n[nH]c(C)c2[N+](=O)[O-])C1(C)C.
What is the InChIKey of N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is CZNFCTKYXJQOQN-OQPBUACISA-N. The full InChI is InChI=1S/C13H20N4O4/c1-7-10(17(19)20)9(16-15-7)11(18)14-8-6-13(4,21-5)12(8,2)3/h8H,6H2,1-5H3,(H,14,18)(H,15,16)/t8-,13+/m1/s1.
What are the key properties of N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 95906592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).