1-amino-3-(1-methoxypropan-2-yl)-2-(1H-pyrazol-4-ylmethyl)guanidine

C9H18N6O — CID 104885568

IUPAC1-amino-3-(1-methoxypropan-2-yl)-2-(1H-pyrazol-4-ylmethyl)guanidine
SMILESCOCC(C)N/C(=N/Cc1cn[nH]c1)NN
InChIInChI=1S/C9H18N6O/c1-7(6-16-2)14-9(15-10)11-3-8-4-12-13-5-8/h4-5,7H,3,6,10H2,1-2H3,(H,12,13)(H2,11,14,15)
InChIKeyWANRIECRHKGSIW-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.65
Rot. Bonds5

About 1-amino-3-(1-methoxypropan-2-yl)-2-(1H-pyrazol-4-ylmethyl)guanidine

1-amino-3-(1-methoxypropan-2-yl)-2-(1H-pyrazol-4-ylmethyl)guanidine (PubChem CID 104885568) has the molecular formula C9H18N6O and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-amino-3-(1-methoxypropan-2-yl)-2-(1H-pyrazol-4-ylmethyl)guanidine.

Molecular Properties

Compound Name1-amino-3-(1-methoxypropan-2-yl)-2-(1H-pyrazol-4-ylmethyl)guanidine
PubChem CID104885568
Molecular FormulaC9H18N6O
Molecular Weight226.28 g/mol
Exact Mass226.15
IUPAC Name1-amino-3-(1-methoxypropan-2-yl)-2-(1H-pyrazol-4-ylmethyl)guanidine
SMILESCOCC(C)N/C(=N/Cc1cn[nH]c1)NN
InChIInChI=1S/C9H18N6O/c1-7(6-16-2)14-9(15-10)11-3-8-4-12-13-5-8/h4-5,7H,3,6,10H2,1-2H3,(H,12,13)(H2,11,14,15)
InChIKeyWANRIECRHKGSIW-UHFFFAOYSA-N
XLogP-0.65
TPSA100.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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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Related Compounds

1-amino-2-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine
CID 116513322
1-amino-2-(1H-pyrazol-4-ylmethyl)guanidine
CID 64866241
1-amino-2-[(3-chloro-4-fluorophenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine
CID 116511059
1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
CID 116513489
1-amino-3-(1-methoxypropan-2-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 104885290
1-amino-3-(1-methoxypropan-2-yl)-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 116513657
1-amino-2-butyl-3-(1-methoxypropan-2-yl)guanidine
CID 104882948
N-[2-[[hydrazinyl-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]acetamide
CID 104883820
1-amino-2-[2-(1H-pyrazol-4-yl)ethyl]guanidine
CID 131091796
1-amino-2-methyl-3-[2-(1H-pyrazol-4-yl)ethyl]guanidine
CID 130848450
1-amino-2-[2-(diethylamino)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 104882891
2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1-methoxypropan-2-yl)-2-(1H-pyrazol-4-ylmethyl)guanidine?
The IUPAC name of 1-amino-3-(1-methoxypropan-2-yl)-2-(1H-pyrazol-4-ylmethyl)guanidine (CID 104885568) is 1-amino-3-(1-methoxypropan-2-yl)-2-(1H-pyrazol-4-ylmethyl)guanidine.
What is the SMILES notation for 1-amino-3-(1-methoxypropan-2-yl)-2-(1H-pyrazol-4-ylmethyl)guanidine?
The canonical SMILES for 1-amino-3-(1-methoxypropan-2-yl)-2-(1H-pyrazol-4-ylmethyl)guanidine is COCC(C)N/C(=N/Cc1cn[nH]c1)NN.
What is the InChIKey of 1-amino-3-(1-methoxypropan-2-yl)-2-(1H-pyrazol-4-ylmethyl)guanidine?
The InChIKey is WANRIECRHKGSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6O/c1-7(6-16-2)14-9(15-10)11-3-8-4-12-13-5-8/h4-5,7H,3,6,10H2,1-2H3,(H,12,13)(H2,11,14,15).
What are the key properties of 1-amino-3-(1-methoxypropan-2-yl)-2-(1H-pyrazol-4-ylmethyl)guanidine?
1-amino-3-(1-methoxypropan-2-yl)-2-(1H-pyrazol-4-ylmethyl)guanidine has a molecular weight of 226.28 g/mol, XLogP of -0.65, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1-methoxypropan-2-yl)-2-(1H-pyrazol-4-ylmethyl)guanidine is sourced from PubChem (CID 104885568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).