1-(cyclopropylmethyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine

C17H23N5 — CID 111870444

IUPAC1-(cyclopropylmethyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1cnn(-c2ccccc2)c1)NCC1CC1
InChIInChI=1S/C17H23N5/c1-18-17(20-11-14-7-8-14)19-10-9-15-12-21-22(13-15)16-5-3-2-4-6-16/h2-6,12-14H,7-11H2,1H3,(H2,18,19,20)
InChIKeyBTGWDKUOMSHOBI-UHFFFAOYSA-N
MW297.41 g/mol
LogP1.99
Rot. Bonds6

About 1-(cyclopropylmethyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine

1-(cyclopropylmethyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111870444) has the molecular formula C17H23N5 and a molecular weight of 297.41 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
PubChem CID111870444
Molecular FormulaC17H23N5
Molecular Weight297.41 g/mol
Exact Mass297.20
IUPAC Name1-(cyclopropylmethyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1cnn(-c2ccccc2)c1)NCC1CC1
InChIInChI=1S/C17H23N5/c1-18-17(20-11-14-7-8-14)19-10-9-15-12-21-22(13-15)16-5-3-2-4-6-16/h2-6,12-14H,7-11H2,1H3,(H2,18,19,20)
InChIKeyBTGWDKUOMSHOBI-UHFFFAOYSA-N
XLogP1.99
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
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

2-methyl-1-(2-methylcyclopropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111963485
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111857273
2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911067
2-methyl-1-(4-methylpentyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111943708
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111396071
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111358391
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111410599
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111588686
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111266154
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111174158
2-methyl-1-(1-phenylethyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110950057

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine (CID 111870444) is 1-(cyclopropylmethyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine is C/N=C(/NCCc1cnn(-c2ccccc2)c1)NCC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is BTGWDKUOMSHOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5/c1-18-17(20-11-14-7-8-14)19-10-9-15-12-21-22(13-15)16-5-3-2-4-6-16/h2-6,12-14H,7-11H2,1H3,(H2,18,19,20).
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
1-(cyclopropylmethyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 297.41 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111870444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).