3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide

C13H23N5O3 — CID 66018195

IUPAC3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide
SMILESCCCNC(=O)CCNc1c([N+](=O)[O-])c(C(C)C)nn1C
InChIInChI=1S/C13H23N5O3/c1-5-7-14-10(19)6-8-15-13-12(18(20)21)11(9(2)3)16-17(13)4/h9,15H,5-8H2,1-4H3,(H,14,19)
InChIKeyJEVCKWUQDNFHGC-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.78
Rot. Bonds8

About 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide

3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide (PubChem CID 66018195) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide
PubChem CID66018195
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide
SMILESCCCNC(=O)CCNc1c([N+](=O)[O-])c(C(C)C)nn1C
InChIInChI=1S/C13H23N5O3/c1-5-7-14-10(19)6-8-15-13-12(18(20)21)11(9(2)3)16-17(13)4/h9,15H,5-8H2,1-4H3,(H,14,19)
InChIKeyJEVCKWUQDNFHGC-UHFFFAOYSA-N
XLogP1.78
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
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

3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide
CID 66018957
1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine
CID 106431021
N,N-dimethyl-2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanesulfonamide
CID 106338856
N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019141
1-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 103007603
N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017620
3-methoxy-4-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]butanoic acid
CID 103153761
1-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 80685370
1-methyl-N-[(1-methylcyclopentyl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017426
1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 82873141
N-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 116650507
3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-N-propylpropanamide
CID 55243652

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide?
The IUPAC name of 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide (CID 66018195) is 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide.
What is the SMILES notation for 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide?
The canonical SMILES for 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide is CCCNC(=O)CCNc1c([N+](=O)[O-])c(C(C)C)nn1C.
What is the InChIKey of 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide?
The InChIKey is JEVCKWUQDNFHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-5-7-14-10(19)6-8-15-13-12(18(20)21)11(9(2)3)16-17(13)4/h9,15H,5-8H2,1-4H3,(H,14,19).
What are the key properties of 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide?
3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide has a molecular weight of 297.36 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide is sourced from PubChem (CID 66018195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).