5-amino-3-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]-1H-pyrazole-4-carbonitrile

C11H12IN5 — CID 163875431

IUPAC5-amino-3-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(NCC2=CC(I)CC=C2)n[nH]c1N
InChIInChI=1S/C11H12IN5/c12-8-3-1-2-7(4-8)6-15-11-9(5-13)10(14)16-17-11/h1-2,4,8H,3,6H2,(H4,14,15,16,17)
InChIKeyPOLGGBLTIMKSDU-UHFFFAOYSA-N
MW341.16 g/mol
LogP1.97
Rot. Bonds3

About 5-amino-3-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]-1H-pyrazole-4-carbonitrile

5-amino-3-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]-1H-pyrazole-4-carbonitrile (PubChem CID 163875431) has the molecular formula C11H12IN5 and a molecular weight of 341.16 g/mol. Its IUPAC name is 5-amino-3-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]-1H-pyrazole-4-carbonitrile
PubChem CID163875431
Molecular FormulaC11H12IN5
Molecular Weight341.16 g/mol
Exact Mass341.01
IUPAC Name5-amino-3-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(NCC2=CC(I)CC=C2)n[nH]c1N
InChIInChI=1S/C11H12IN5/c12-8-3-1-2-7(4-8)6-15-11-9(5-13)10(14)16-17-11/h1-2,4,8H,3,6H2,(H4,14,15,16,17)
InChIKeyPOLGGBLTIMKSDU-UHFFFAOYSA-N
XLogP1.97
TPSA90.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-amino-3-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]-1H-pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-N-(2-cyclohexa-1,5-dien-1-ylethyl)-4-ethyl-3-N,3-N-dimethyl-1H-pyrazole-3,5-diamine
CID 123452941
5-amino-3-(cyclohexa-1,3-dien-1-ylamino)-1H-pyrazole-4-carbonitrile
CID 163954260

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]-1H-pyrazole-4-carbonitrile (CID 163875431) is 5-amino-3-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]-1H-pyrazole-4-carbonitrile is N#Cc1c(NCC2=CC(I)CC=C2)n[nH]c1N.
What is the InChIKey of 5-amino-3-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is POLGGBLTIMKSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN5/c12-8-3-1-2-7(4-8)6-15-11-9(5-13)10(14)16-17-11/h1-2,4,8H,3,6H2,(H4,14,15,16,17).
What are the key properties of 5-amino-3-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]-1H-pyrazole-4-carbonitrile?
5-amino-3-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 341.16 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(3-iodocyclohexa-1,5-dien-1-yl)methylamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 163875431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).