2-[(Z)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-1H-pyrazol-5-yl]phenyl]methylideneamino]guanidine;dihydrochloride

C19H22Cl2N10 — CID 171350569

IUPAC2-[(Z)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-1H-pyrazol-5-yl]phenyl]methylideneamino]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=N/N=C\c1ccc(-c2cc(-c3ccc(/C=N\N=C(N)N)cc3)[nH]n2)cc1
InChIInChI=1S/C19H20N10.2ClH/c20-18(21)28-24-10-12-1-5-14(6-2-12)16-9-17(27-26-16)15-7-3-13(4-8-15)11-25-29-19(22)23;;/h1-11H,(H,26,27)(H4,20,21,28)(H4,22,23,29);2*1H/b24-10-,25-11-;;
InChIKeyQINDROJWBBGDDK-MLBBSRCHSA-N
MW461.36 g/mol
LogP1.80
Rot. Bonds6

About 2-[(Z)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-1H-pyrazol-5-yl]phenyl]methylideneamino]guanidine;dihydrochloride

2-[(Z)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-1H-pyrazol-5-yl]phenyl]methylideneamino]guanidine;dihydrochloride (PubChem CID 171350569) has the molecular formula C19H22Cl2N10 and a molecular weight of 461.36 g/mol. Its IUPAC name is 2-[(Z)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-1H-pyrazol-5-yl]phenyl]methylideneamino]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[(Z)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-1H-pyrazol-5-yl]phenyl]methylideneamino]guanidine;dihydrochloride
PubChem CID171350569
Molecular FormulaC19H22Cl2N10
Molecular Weight461.36 g/mol
Exact Mass460.14
IUPAC Name2-[(Z)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-1H-pyrazol-5-yl]phenyl]methylideneamino]guanidine;dihydrochloride
SMILESCl.Cl.NC(N)=N/N=C\c1ccc(-c2cc(-c3ccc(/C=N\N=C(N)N)cc3)[nH]n2)cc1
InChIInChI=1S/C19H20N10.2ClH/c20-18(21)28-24-10-12-1-5-14(6-2-12)16-9-17(27-26-16)15-7-3-13(4-8-15)11-25-29-19(22)23;;/h1-11H,(H,26,27)(H4,20,21,28)(H4,22,23,29);2*1H/b24-10-,25-11-;;
InChIKeyQINDROJWBBGDDK-MLBBSRCHSA-N
XLogP1.80
TPSA182.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 2-[(Z)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-1H-pyrazol-5-yl]phenyl]methylideneamino]guanidine;dihydrochloride?
The IUPAC name of 2-[(Z)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-1H-pyrazol-5-yl]phenyl]methylideneamino]guanidine;dihydrochloride (CID 171350569) is 2-[(Z)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-1H-pyrazol-5-yl]phenyl]methylideneamino]guanidine;dihydrochloride.
What is the SMILES notation for 2-[(Z)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-1H-pyrazol-5-yl]phenyl]methylideneamino]guanidine;dihydrochloride?
The canonical SMILES for 2-[(Z)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-1H-pyrazol-5-yl]phenyl]methylideneamino]guanidine;dihydrochloride is Cl.Cl.NC(N)=N/N=C\c1ccc(-c2cc(-c3ccc(/C=N\N=C(N)N)cc3)[nH]n2)cc1.
What is the InChIKey of 2-[(Z)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-1H-pyrazol-5-yl]phenyl]methylideneamino]guanidine;dihydrochloride?
The InChIKey is QINDROJWBBGDDK-MLBBSRCHSA-N. The full InChI is InChI=1S/C19H20N10.2ClH/c20-18(21)28-24-10-12-1-5-14(6-2-12)16-9-17(27-26-16)15-7-3-13(4-8-15)11-25-29-19(22)23;;/h1-11H,(H,26,27)(H4,20,21,28)(H4,22,23,29);2*1H/b24-10-,25-11-;;.
What are the key properties of 2-[(Z)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-1H-pyrazol-5-yl]phenyl]methylideneamino]guanidine;dihydrochloride?
2-[(Z)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-1H-pyrazol-5-yl]phenyl]methylideneamino]guanidine;dihydrochloride has a molecular weight of 461.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[4-[3-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-1H-pyrazol-5-yl]phenyl]methylideneamino]guanidine;dihydrochloride is sourced from PubChem (CID 171350569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).