4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine

C11H13N5O2 — CID 79530019

IUPAC4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine
SMILESCc1ccc(NCc2cn[nH]c2N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c1-7-2-3-9(4-10(7)16(17)18)13-5-8-6-14-15-11(8)12/h2-4,6,13H,5H2,1H3,(H3,12,14,15)
InChIKeyGQAZVOAQPDWAHZ-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.82
Rot. Bonds4

About 4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine

4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine (PubChem CID 79530019) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine.

Molecular Properties

Compound Name4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine
PubChem CID79530019
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine
SMILESCc1ccc(NCc2cn[nH]c2N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c1-7-2-3-9(4-10(7)16(17)18)13-5-8-6-14-15-11(8)12/h2-4,6,13H,5H2,1H3,(H3,12,14,15)
InChIKeyGQAZVOAQPDWAHZ-UHFFFAOYSA-N
XLogP1.82
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749920
4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine
CID 79530445
3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
CID 54896383
N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline
CID 66387666
N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline
CID 62950655
4-[(2,4-dinitroanilino)methyl]-1H-pyrazol-5-amine
CID 79530294
N-[(2-bromophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425307
2-methyl-6-[(4-methyl-3-nitroanilino)methyl]phenol
CID 115951290
2-methyl-N-[[5-(4-methyl-3-nitrophenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79490632
1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-4-nitrobenzene-1,3-diamine
CID 106749219
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methyl-6-nitrobenzamide
CID 79530886
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-bromo-5-nitropyridin-4-amine
CID 103519650

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine?
The IUPAC name of 4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine (CID 79530019) is 4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine.
What is the SMILES notation for 4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine?
The canonical SMILES for 4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine is Cc1ccc(NCc2cn[nH]c2N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine?
The InChIKey is GQAZVOAQPDWAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-7-2-3-9(4-10(7)16(17)18)13-5-8-6-14-15-11(8)12/h2-4,6,13H,5H2,1H3,(H3,12,14,15).
What are the key properties of 4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine?
4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine has a molecular weight of 247.26 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine is sourced from PubChem (CID 79530019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).