1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine

C13H17N5O2 — CID 106749219

IUPAC1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine
SMILESCc1[nH]ncc1CCCNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H17N5O2/c1-9-10(8-16-17-9)3-2-6-15-11-4-5-13(18(19)20)12(14)7-11/h4-5,7-8,15H,2-3,6,14H2,1H3,(H,16,17)
InChIKeyHNXMMDYBZYLGDO-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.25
Rot. Bonds6

About 1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine

1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine (PubChem CID 106749219) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine
PubChem CID106749219
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine
SMILESCc1[nH]ncc1CCCNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C13H17N5O2/c1-9-10(8-16-17-9)3-2-6-15-11-4-5-13(18(19)20)12(14)7-11/h4-5,7-8,15H,2-3,6,14H2,1H3,(H,16,17)
InChIKeyHNXMMDYBZYLGDO-UHFFFAOYSA-N
XLogP2.25
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749920
4-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitropyridin-2-amine
CID 79176492
5-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]pyridine-2,5-diamine
CID 62040677
2-[2-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]phenyl]acetonitrile
CID 102624210
3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
CID 54896383
2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-5-nitroaniline
CID 62588851
3-(5-methyl-1H-pyrazol-4-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 62040035
1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
CID 106749084
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-(trifluoromethyl)aniline
CID 62648618
4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine
CID 79530019
4-(3-amino-4-nitroanilino)butanoate
CID 5276888
2-methyl-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine
CID 62041099

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine (CID 106749219) is 1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine is Cc1[nH]ncc1CCCNc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is HNXMMDYBZYLGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-9-10(8-16-17-9)3-2-6-15-11-4-5-13(18(19)20)12(14)7-11/h4-5,7-8,15H,2-3,6,14H2,1H3,(H,16,17).
What are the key properties of 1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine?
1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 275.31 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).