3-[2-(aminomethyl)morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide

C12H21N7O — CID 123379450

IUPAC3-[2-(aminomethyl)morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)N1CCOC(CN)C1
InChIInChI=1S/C12H21N7O/c1-8-4-12(18-17-8)16-10(14)5-11(15)19-2-3-20-9(6-13)7-19/h4,9,15H,2-3,5-7,13H2,1H3,(H3,14,16,17,18)/b15-11+
InChIKeyRDNCJGJOSGWBRX-RVDMUPIBSA-N
MW279.35 g/mol
LogP-0.27
Rot. Bonds4

About 3-[2-(aminomethyl)morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide

3-[2-(aminomethyl)morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide (PubChem CID 123379450) has the molecular formula C12H21N7O and a molecular weight of 279.35 g/mol. Its IUPAC name is 3-[2-(aminomethyl)morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide.

Molecular Properties

Compound Name3-[2-(aminomethyl)morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
PubChem CID123379450
Molecular FormulaC12H21N7O
Molecular Weight279.35 g/mol
Exact Mass279.18
IUPAC Name3-[2-(aminomethyl)morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)N1CCOC(CN)C1
InChIInChI=1S/C12H21N7O/c1-8-4-12(18-17-8)16-10(14)5-11(15)19-2-3-20-9(6-13)7-19/h4,9,15H,2-3,5-7,13H2,1H3,(H3,14,16,17,18)/b15-11+
InChIKeyRDNCJGJOSGWBRX-RVDMUPIBSA-N
XLogP-0.27
TPSA129.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[2-(2-methylpropoxy)ethyl]-4-(5-methyl-1H-pyrazol-3-yl)piperazine
CID 100735344
3-(4-fluoropiperidin-1-yl)-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
CID 123441939
3-[4-(2-fluoroethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
CID 123458499
4-(5-methyl-1H-pyrazol-3-yl)morpholine
CID 13813341
5-(morpholin-4-ylmethyl)-1H-pyrazol-3-amine
CID 91491094
3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123175389
3-[2-(aminomethyl)morpholin-4-yl]-3-imino-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123208980
3-imino-3-(3-methoxypyrrolidin-1-yl)-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
CID 123231124
3-imino-3-(3-methylpiperazin-1-yl)-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
CID 123246144
3-imino-3-morpholin-4-yl-N'-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
CID 123395401
3-imino-N'-(5-methyl-1H-pyrazol-3-yl)-3-piperidin-1-ylpropanimidamide
CID 123461673
3-(4-ethylpiperazin-1-yl)-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
CID 123466252

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The IUPAC name of 3-[2-(aminomethyl)morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide (CID 123379450) is 3-[2-(aminomethyl)morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide.
What is the SMILES notation for 3-[2-(aminomethyl)morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The canonical SMILES for 3-[2-(aminomethyl)morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)N1CCOC(CN)C1.
What is the InChIKey of 3-[2-(aminomethyl)morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The InChIKey is RDNCJGJOSGWBRX-RVDMUPIBSA-N. The full InChI is InChI=1S/C12H21N7O/c1-8-4-12(18-17-8)16-10(14)5-11(15)19-2-3-20-9(6-13)7-19/h4,9,15H,2-3,5-7,13H2,1H3,(H3,14,16,17,18)/b15-11+.
What are the key properties of 3-[2-(aminomethyl)morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
3-[2-(aminomethyl)morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide has a molecular weight of 279.35 g/mol, XLogP of -0.27, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide is sourced from PubChem (CID 123379450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).