N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

C9H14N4O3 — CID 15126158

IUPACN-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C9H14N4O3/c1-5-7(13(15)16)6(12-11-5)8(14)10-9(2,3)4/h1-4H3,(H,10,14)(H,11,12)
InChIKeyXFCHSIWOBSARBO-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.15
Rot. Bonds2

About N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 15126158) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID15126158
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC NameN-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C9H14N4O3/c1-5-7(13(15)16)6(12-11-5)8(14)10-9(2,3)4/h1-4H3,(H,10,14)(H,11,12)
InChIKeyXFCHSIWOBSARBO-UHFFFAOYSA-N
XLogP1.15
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide
CID 23275449
5-methyl-N-(5-methyl-1H-imidazol-2-yl)-4-nitro-1H-pyrazole-3-carboxamide
CID 71850106
N-(benzhydrylideneamino)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 60615257
N-[(R)-(4-chlorophenyl)-cyanomethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 95767892
N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 95906592
2-[methyl-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]propanoic acid
CID 119359295
N-[5-cyano-2-(propylamino)phenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 71863898
N-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 60614094
2-[(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)-propan-2-ylamino]acetic acid
CID 120580798
3-chloro-5-methyl-4-nitro-1H-pyrazole
CID 23256
2-(5-methyl-4-nitro-1H-pyrazol-3-yl)propanedioic acid
CID 67556897
N-[(S)-cyano-(2,4-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 95237426

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (CID 15126158) is N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)NC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is XFCHSIWOBSARBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-5-7(13(15)16)6(12-11-5)8(14)10-9(2,3)4/h1-4H3,(H,10,14)(H,11,12).
What are the key properties of N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 226.24 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 15126158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).