1-(diaminomethylidene)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]guanidine

C12H15N7O — CID 168604366

IUPAC1-(diaminomethylidene)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]guanidine
SMILESCC1=NN(c2ccc(/N=C(\N)N=C(N)N)cc2)C(=O)C1
InChIInChI=1S/C12H15N7O/c1-7-6-10(20)19(18-7)9-4-2-8(3-5-9)16-12(15)17-11(13)14/h2-5H,6H2,1H3,(H6,13,14,15,16,17)
InChIKeyLIOWCBASXAGRCR-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.02
Rot. Bonds2

About 1-(diaminomethylidene)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]guanidine

1-(diaminomethylidene)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]guanidine (PubChem CID 168604366) has the molecular formula C12H15N7O and a molecular weight of 273.30 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]guanidine
PubChem CID168604366
Molecular FormulaC12H15N7O
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name1-(diaminomethylidene)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]guanidine
SMILESCC1=NN(c2ccc(/N=C(\N)N=C(N)N)cc2)C(=O)C1
InChIInChI=1S/C12H15N7O/c1-7-6-10(20)19(18-7)9-4-2-8(3-5-9)16-12(15)17-11(13)14/h2-5H,6H2,1H3,(H6,13,14,15,16,17)
InChIKeyLIOWCBASXAGRCR-UHFFFAOYSA-N
XLogP0.02
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(diaminomethylidene)-2-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]guanidine
CID 168604194
2-(4-aminophenyl)-5-methyl-4H-pyrazol-3-one;hydrate;dihydrochloride
CID 74892069
4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl chloride
CID 10776232
4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid;nitrous acid
CID 141082764
2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one
CID 139771879
1-(diaminomethylidene)-2-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]guanidine
CID 168601488
2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]-5-methyl-4H-pyrazol-3-one
CID 68740039
1-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168602367
1-(diaminomethylidene)-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]guanidine
CID 168603417
2-(4-ethoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 10236105
1-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-3-phenylurea
CID 27234834
N,N-bis(1-hydroxyethyl)-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonamide
CID 71148800

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]guanidine (CID 168604366) is 1-(diaminomethylidene)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]guanidine is CC1=NN(c2ccc(/N=C(\N)N=C(N)N)cc2)C(=O)C1.
What is the InChIKey of 1-(diaminomethylidene)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]guanidine?
The InChIKey is LIOWCBASXAGRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O/c1-7-6-10(20)19(18-7)9-4-2-8(3-5-9)16-12(15)17-11(13)14/h2-5H,6H2,1H3,(H6,13,14,15,16,17).
What are the key properties of 1-(diaminomethylidene)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]guanidine?
1-(diaminomethylidene)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]guanidine has a molecular weight of 273.30 g/mol, XLogP of 0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]guanidine is sourced from PubChem (CID 168604366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).