1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine

C21H31N5O — CID 111774556

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1c(O)ccc2c1CCCC2
InChIInChI=1S/C21H31N5O/c1-15-13-16(2)26(25-15)12-6-11-23-21(22-3)24-14-19-18-8-5-4-7-17(18)9-10-20(19)27/h9-10,13,27H,4-8,11-12,14H2,1-3H3,(H2,22,23,24)
InChIKeyDVNWBGIOGFQHGA-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.84
Rot. Bonds6

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine (PubChem CID 111774556) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine
PubChem CID111774556
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCc1c(O)ccc2c1CCCC2
InChIInChI=1S/C21H31N5O/c1-15-13-16(2)26(25-15)12-6-11-23-21(22-3)24-14-19-18-8-5-4-7-17(18)9-10-20(19)27/h9-10,13,27H,4-8,11-12,14H2,1-3H3,(H2,22,23,24)
InChIKeyDVNWBGIOGFQHGA-UHFFFAOYSA-N
XLogP2.84
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111279176
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111279931
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111279158
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111278935
1-[(2,4-dimethylphenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111278859
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111279563
4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111277887
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(3-methoxy-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111278356
1-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111776586
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine (CID 111774556) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine is C/N=C(\NCCCn1nc(C)cc1C)NCc1c(O)ccc2c1CCCC2.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine?
The InChIKey is DVNWBGIOGFQHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-15-13-16(2)26(25-15)12-6-11-23-21(22-3)24-14-19-18-8-5-4-7-17(18)9-10-20(19)27/h9-10,13,27H,4-8,11-12,14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine has a molecular weight of 369.51 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111774556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).