2-[3-[4-(diaminomethylideneamino)phenyl]-1H-pyrazol-5-yl]ethyl formate;hydrochloride

C13H16ClN5O2 — CID 175286170

IUPAC2-[3-[4-(diaminomethylideneamino)phenyl]-1H-pyrazol-5-yl]ethyl formate;hydrochloride
SMILESCl.NC(N)=Nc1ccc(-c2cc(CCOC=O)[nH]n2)cc1
InChIInChI=1S/C13H15N5O2.ClH/c14-13(15)16-10-3-1-9(2-4-10)12-7-11(17-18-12)5-6-20-8-19;/h1-4,7-8H,5-6H2,(H,17,18)(H4,14,15,16);1H
InChIKeyOEPIMTASAWXFBT-UHFFFAOYSA-N
MW309.76 g/mol
LogP1.12
Rot. Bonds6

About 2-[3-[4-(diaminomethylideneamino)phenyl]-1H-pyrazol-5-yl]ethyl formate;hydrochloride

2-[3-[4-(diaminomethylideneamino)phenyl]-1H-pyrazol-5-yl]ethyl formate;hydrochloride (PubChem CID 175286170) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is 2-[3-[4-(diaminomethylideneamino)phenyl]-1H-pyrazol-5-yl]ethyl formate;hydrochloride.

Molecular Properties

Compound Name2-[3-[4-(diaminomethylideneamino)phenyl]-1H-pyrazol-5-yl]ethyl formate;hydrochloride
PubChem CID175286170
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name2-[3-[4-(diaminomethylideneamino)phenyl]-1H-pyrazol-5-yl]ethyl formate;hydrochloride
SMILESCl.NC(N)=Nc1ccc(-c2cc(CCOC=O)[nH]n2)cc1
InChIInChI=1S/C13H15N5O2.ClH/c14-13(15)16-10-3-1-9(2-4-10)12-7-11(17-18-12)5-6-20-8-19;/h1-4,7-8H,5-6H2,(H,17,18)(H4,14,15,16);1H
InChIKeyOEPIMTASAWXFBT-UHFFFAOYSA-N
XLogP1.12
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(diaminomethylideneamino)phenyl]-1H-pyrazol-5-yl]ethyl formate;hydrochloride?
The IUPAC name of 2-[3-[4-(diaminomethylideneamino)phenyl]-1H-pyrazol-5-yl]ethyl formate;hydrochloride (CID 175286170) is 2-[3-[4-(diaminomethylideneamino)phenyl]-1H-pyrazol-5-yl]ethyl formate;hydrochloride.
What is the SMILES notation for 2-[3-[4-(diaminomethylideneamino)phenyl]-1H-pyrazol-5-yl]ethyl formate;hydrochloride?
The canonical SMILES for 2-[3-[4-(diaminomethylideneamino)phenyl]-1H-pyrazol-5-yl]ethyl formate;hydrochloride is Cl.NC(N)=Nc1ccc(-c2cc(CCOC=O)[nH]n2)cc1.
What is the InChIKey of 2-[3-[4-(diaminomethylideneamino)phenyl]-1H-pyrazol-5-yl]ethyl formate;hydrochloride?
The InChIKey is OEPIMTASAWXFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2.ClH/c14-13(15)16-10-3-1-9(2-4-10)12-7-11(17-18-12)5-6-20-8-19;/h1-4,7-8H,5-6H2,(H,17,18)(H4,14,15,16);1H.
What are the key properties of 2-[3-[4-(diaminomethylideneamino)phenyl]-1H-pyrazol-5-yl]ethyl formate;hydrochloride?
2-[3-[4-(diaminomethylideneamino)phenyl]-1H-pyrazol-5-yl]ethyl formate;hydrochloride has a molecular weight of 309.76 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(diaminomethylideneamino)phenyl]-1H-pyrazol-5-yl]ethyl formate;hydrochloride is sourced from PubChem (CID 175286170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).