5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1H-pyrazole

C8H11N5O2 — CID 14009816

IUPAC5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1H-pyrazole
SMILESO=[N+]([O-])/C=C1\NCCN1Cc1ccn[nH]1
InChIInChI=1S/C8H11N5O2/c14-13(15)6-8-9-3-4-12(8)5-7-1-2-10-11-7/h1-2,6,9H,3-5H2,(H,10,11)/b8-6+
InChIKeyAFCKSKZYJPAKBU-SOFGYWHQSA-N
MW209.21 g/mol
LogP-0.11
Rot. Bonds3

About 5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1H-pyrazole

5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1H-pyrazole (PubChem CID 14009816) has the molecular formula C8H11N5O2 and a molecular weight of 209.21 g/mol. Its IUPAC name is 5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1H-pyrazole.

Molecular Properties

Compound Name5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1H-pyrazole
PubChem CID14009816
Molecular FormulaC8H11N5O2
Molecular Weight209.21 g/mol
Exact Mass209.09
IUPAC Name5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1H-pyrazole
SMILESO=[N+]([O-])/C=C1\NCCN1Cc1ccn[nH]1
InChIInChI=1S/C8H11N5O2/c14-13(15)6-8-9-3-4-12(8)5-7-1-2-10-11-7/h1-2,6,9H,3-5H2,(H,10,11)/b8-6+
InChIKeyAFCKSKZYJPAKBU-SOFGYWHQSA-N
XLogP-0.11
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
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-(1H-pyrazol-5-ylmethyl)-3-(2-pyrrolidin-1-ylbutyl)urea
CID 71893202
bis[(1H-pyrazol-5-yl)methyl]amine
CID 61285482
1-(1H-pyrazol-5-ylmethyl)-3-(2-pyrrolidin-1-ylpropyl)urea
CID 53506010
3-fluoro-3-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboxamide
CID 126768846
N-Methyl-N'-[2-(3-pyrazolylmethylamino)ethyl]urea
CID 20557678
N-nitro-N'-[2-(3-pyrazolylmethylamino)ethyl]guanidine
CID 20567841
2-methyl-1-nitro-3-[2-(1H-pyrazol-5-ylmethylamino)ethyl]guanidine
CID 53655290
5-[[2-(nitromethyl)-4,5-dihydroimidazol-1-yl]methyl]-1H-pyrazole
CID 54317075
5-(pyrrolidin-1-ylmethyl)-1H-pyrazole
CID 54541161
5-[[2-(nitromethylidene)imidazolidin-1-yl]methyl]-1H-pyrazole
CID 70249135
2-(nitromethylidene)-3-(1H-pyrazol-5-ylmethyl)-4H-imidazole
CID 70395002
5-[(1S)-1-chloro-1-[2-(nitromethylidene)imidazolidin-1-yl]ethyl]-1H-pyrazole
CID 70457898

Frequently Asked Questions

What is the IUPAC name of 5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1H-pyrazole?
The IUPAC name of 5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1H-pyrazole (CID 14009816) is 5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1H-pyrazole.
What is the SMILES notation for 5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1H-pyrazole?
The canonical SMILES for 5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1H-pyrazole is O=[N+]([O-])/C=C1\NCCN1Cc1ccn[nH]1.
What is the InChIKey of 5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1H-pyrazole?
The InChIKey is AFCKSKZYJPAKBU-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H11N5O2/c14-13(15)6-8-9-3-4-12(8)5-7-1-2-10-11-7/h1-2,6,9H,3-5H2,(H,10,11)/b8-6+.
What are the key properties of 5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1H-pyrazole?
5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1H-pyrazole has a molecular weight of 209.21 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1H-pyrazole is sourced from PubChem (CID 14009816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).