5-[(1S)-1-chloro-1-[2-(nitromethylidene)imidazolidin-1-yl]ethyl]-1H-pyrazole

C9H12ClN5O2 — CID 70457898

IUPAC5-[(1S)-1-chloro-1-[2-(nitromethylidene)imidazolidin-1-yl]ethyl]-1H-pyrazole
SMILESC[C@](Cl)(c1ccn[nH]1)N1CCNC1=C[N+](=O)[O-]
InChIInChI=1S/C9H12ClN5O2/c1-9(10,7-2-3-12-13-7)14-5-4-11-8(14)6-15(16)17/h2-3,6,11H,4-5H2,1H3,(H,12,13)/t9-/m1/s1
InChIKeyWZJIPKMEPYFVCC-SECBINFHSA-N
MW257.68 g/mol
LogP0.80
Rot. Bonds3

About 5-[(1S)-1-chloro-1-[2-(nitromethylidene)imidazolidin-1-yl]ethyl]-1H-pyrazole

5-[(1S)-1-chloro-1-[2-(nitromethylidene)imidazolidin-1-yl]ethyl]-1H-pyrazole (PubChem CID 70457898) has the molecular formula C9H12ClN5O2 and a molecular weight of 257.68 g/mol. Its IUPAC name is 5-[(1S)-1-chloro-1-[2-(nitromethylidene)imidazolidin-1-yl]ethyl]-1H-pyrazole.

Molecular Properties

Compound Name5-[(1S)-1-chloro-1-[2-(nitromethylidene)imidazolidin-1-yl]ethyl]-1H-pyrazole
PubChem CID70457898
Molecular FormulaC9H12ClN5O2
Molecular Weight257.68 g/mol
Exact Mass257.07
IUPAC Name5-[(1S)-1-chloro-1-[2-(nitromethylidene)imidazolidin-1-yl]ethyl]-1H-pyrazole
SMILESC[C@](Cl)(c1ccn[nH]1)N1CCNC1=C[N+](=O)[O-]
InChIInChI=1S/C9H12ClN5O2/c1-9(10,7-2-3-12-13-7)14-5-4-11-8(14)6-15(16)17/h2-3,6,11H,4-5H2,1H3,(H,12,13)/t9-/m1/s1
InChIKeyWZJIPKMEPYFVCC-SECBINFHSA-N
XLogP0.80
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-chloro-1-[2-(nitromethylidene)imidazolidin-1-yl]ethyl]-1H-pyrazole?
The IUPAC name of 5-[(1S)-1-chloro-1-[2-(nitromethylidene)imidazolidin-1-yl]ethyl]-1H-pyrazole (CID 70457898) is 5-[(1S)-1-chloro-1-[2-(nitromethylidene)imidazolidin-1-yl]ethyl]-1H-pyrazole.
What is the SMILES notation for 5-[(1S)-1-chloro-1-[2-(nitromethylidene)imidazolidin-1-yl]ethyl]-1H-pyrazole?
The canonical SMILES for 5-[(1S)-1-chloro-1-[2-(nitromethylidene)imidazolidin-1-yl]ethyl]-1H-pyrazole is C[C@](Cl)(c1ccn[nH]1)N1CCNC1=C[N+](=O)[O-].
What is the InChIKey of 5-[(1S)-1-chloro-1-[2-(nitromethylidene)imidazolidin-1-yl]ethyl]-1H-pyrazole?
The InChIKey is WZJIPKMEPYFVCC-SECBINFHSA-N. The full InChI is InChI=1S/C9H12ClN5O2/c1-9(10,7-2-3-12-13-7)14-5-4-11-8(14)6-15(16)17/h2-3,6,11H,4-5H2,1H3,(H,12,13)/t9-/m1/s1.
What are the key properties of 5-[(1S)-1-chloro-1-[2-(nitromethylidene)imidazolidin-1-yl]ethyl]-1H-pyrazole?
5-[(1S)-1-chloro-1-[2-(nitromethylidene)imidazolidin-1-yl]ethyl]-1H-pyrazole has a molecular weight of 257.68 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-chloro-1-[2-(nitromethylidene)imidazolidin-1-yl]ethyl]-1H-pyrazole is sourced from PubChem (CID 70457898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).