1-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine

C12H21N5O — CID 119141995

IUPAC1-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCC1CC1)NCC(O)c1cnn(C)c1
InChIInChI=1S/C12H21N5O/c1-13-12(14-5-9-3-4-9)15-7-11(18)10-6-16-17(2)8-10/h6,8-9,11,18H,3-5,7H2,1-2H3,(H2,13,14,15)
InChIKeyBHIGXGKZCTUDQP-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.03
Rot. Bonds5

About 1-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine

1-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine (PubChem CID 119141995) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
PubChem CID119141995
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name1-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCC1CC1)NCC(O)c1cnn(C)c1
InChIInChI=1S/C12H21N5O/c1-13-12(14-5-9-3-4-9)15-7-11(18)10-6-16-17(2)8-10/h6,8-9,11,18H,3-5,7H2,1-2H3,(H2,13,14,15)
InChIKeyBHIGXGKZCTUDQP-UHFFFAOYSA-N
XLogP0.03
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119142006
1-(cyclopropylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111551664
1-[(2-hydroxy-1-methylcyclohexyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 119157096
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 119141956
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141942
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119140248
1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141958
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141938
1-(cyclopropylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707681
2-(cyclopropylmethylamino)-2-(1-methylpyrazol-4-yl)ethanol
CID 61055041
1-cyclohexyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790294
1-benzyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790134

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine (CID 119141995) is 1-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine is C/N=C(\NCC1CC1)NCC(O)c1cnn(C)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine?
The InChIKey is BHIGXGKZCTUDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-13-12(14-5-9-3-4-9)15-7-11(18)10-6-16-17(2)8-10/h6,8-9,11,18H,3-5,7H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine?
1-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine has a molecular weight of 251.33 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 119141995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).