N-[(2R)-butan-2-yl]-1-methyl-5-(3-methyl-4-nitrophenoxy)pyrazole-3-carboxamide

C16H20N4O4 — CID 97046805

IUPACN-[(2R)-butan-2-yl]-1-methyl-5-(3-methyl-4-nitrophenoxy)pyrazole-3-carboxamide
SMILESCC[C@@H](C)NC(=O)c1cc(Oc2ccc([N+](=O)[O-])c(C)c2)n(C)n1
InChIInChI=1S/C16H20N4O4/c1-5-11(3)17-16(21)13-9-15(19(4)18-13)24-12-6-7-14(20(22)23)10(2)8-12/h6-9,11H,5H2,1-4H3,(H,17,21)/t11-/m1/s1
InChIKeyBCDNZHIOGNWYJO-LLVKDONJSA-N
MW332.36 g/mol
LogP2.96
Rot. Bonds6

About N-[(2R)-butan-2-yl]-1-methyl-5-(3-methyl-4-nitrophenoxy)pyrazole-3-carboxamide

N-[(2R)-butan-2-yl]-1-methyl-5-(3-methyl-4-nitrophenoxy)pyrazole-3-carboxamide (PubChem CID 97046805) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-1-methyl-5-(3-methyl-4-nitrophenoxy)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-1-methyl-5-(3-methyl-4-nitrophenoxy)pyrazole-3-carboxamide
PubChem CID97046805
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC NameN-[(2R)-butan-2-yl]-1-methyl-5-(3-methyl-4-nitrophenoxy)pyrazole-3-carboxamide
SMILESCC[C@@H](C)NC(=O)c1cc(Oc2ccc([N+](=O)[O-])c(C)c2)n(C)n1
InChIInChI=1S/C16H20N4O4/c1-5-11(3)17-16(21)13-9-15(19(4)18-13)24-12-6-7-14(20(22)23)10(2)8-12/h6-9,11H,5H2,1-4H3,(H,17,21)/t11-/m1/s1
InChIKeyBCDNZHIOGNWYJO-LLVKDONJSA-N
XLogP2.96
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.96
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-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406901
N-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid
CID 2936120
N-butan-2-yl-1-methyl-5-(2-oxo-2-piperidin-1-ylethoxy)pyrazole-3-carboxamide
CID 56730562
3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
CID 873806
N-[(2S)-butan-2-yl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 42443185
1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine
CID 61031661
N-butan-2-yl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267656
N-heptan-2-yl-3-methyl-4-nitrobenzamide
CID 3452244
4-ethyl-5-methyl-3-(3-methyl-4-nitrophenoxy)pyrazole-1-carboxamide
CID 91407459
1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid
CID 29082394
methyl 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
N-[(2S)-butan-2-yl]-5-(2-fluoro-4-nitrophenoxy)-1,4-dimethylpyrazole-3-carboxamide
CID 97473415

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-1-methyl-5-(3-methyl-4-nitrophenoxy)pyrazole-3-carboxamide?
The IUPAC name of N-[(2R)-butan-2-yl]-1-methyl-5-(3-methyl-4-nitrophenoxy)pyrazole-3-carboxamide (CID 97046805) is N-[(2R)-butan-2-yl]-1-methyl-5-(3-methyl-4-nitrophenoxy)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-1-methyl-5-(3-methyl-4-nitrophenoxy)pyrazole-3-carboxamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-1-methyl-5-(3-methyl-4-nitrophenoxy)pyrazole-3-carboxamide is CC[C@@H](C)NC(=O)c1cc(Oc2ccc([N+](=O)[O-])c(C)c2)n(C)n1.
What is the InChIKey of N-[(2R)-butan-2-yl]-1-methyl-5-(3-methyl-4-nitrophenoxy)pyrazole-3-carboxamide?
The InChIKey is BCDNZHIOGNWYJO-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-5-11(3)17-16(21)13-9-15(19(4)18-13)24-12-6-7-14(20(22)23)10(2)8-12/h6-9,11H,5H2,1-4H3,(H,17,21)/t11-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-1-methyl-5-(3-methyl-4-nitrophenoxy)pyrazole-3-carboxamide?
N-[(2R)-butan-2-yl]-1-methyl-5-(3-methyl-4-nitrophenoxy)pyrazole-3-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-1-methyl-5-(3-methyl-4-nitrophenoxy)pyrazole-3-carboxamide is sourced from PubChem (CID 97046805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).