N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide

C13H18N6O3 — CID 19562440

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
SMILESCc1c(CNC(=O)C(C)Cn2cc([N+](=O)[O-])cn2)cnn1C
InChIInChI=1S/C13H18N6O3/c1-9(7-18-8-12(6-16-18)19(21)22)13(20)14-4-11-5-15-17(3)10(11)2/h5-6,8-9H,4,7H2,1-3H3,(H,14,20)
InChIKeyRQJRLKVMWNUSSA-UHFFFAOYSA-N
MW306.33 g/mol
LogP0.79
Rot. Bonds6

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide

N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 19562440) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID19562440
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
SMILESCc1c(CNC(=O)C(C)Cn2cc([N+](=O)[O-])cn2)cnn1C
InChIInChI=1S/C13H18N6O3/c1-9(7-18-8-12(6-16-18)19(21)22)13(20)14-4-11-5-15-17(3)10(11)2/h5-6,8-9H,4,7H2,1-3H3,(H,14,20)
InChIKeyRQJRLKVMWNUSSA-UHFFFAOYSA-N
XLogP0.79
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562469
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19571772
4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride
CID 19562474
2-methyl-3-(4-nitropyrazol-1-yl)-N-(3-pyrazol-1-ylpropyl)propanamide
CID 19564188
2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 19562392
2-methyl-3-(4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 19564176
N-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562533
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-sulfanylbutanamide
CID 106040607
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylbutanamide
CID 106047225
3-(4-bromopyrazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-methylpropanamide
CID 19564640
N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19564203
ethyl (E)-3-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate
CID 19564127

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide (CID 19562440) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide is Cc1c(CNC(=O)C(C)Cn2cc([N+](=O)[O-])cn2)cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is RQJRLKVMWNUSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-9(7-18-8-12(6-16-18)19(21)22)13(20)14-4-11-5-15-17(3)10(11)2/h5-6,8-9H,4,7H2,1-3H3,(H,14,20).
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 306.33 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19562440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).