1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine

C18H24ClN7 — CID 109463318

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1nnc2n1CCC2)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C18H24ClN7/c1-20-18(21-11-17-24-23-16-6-3-8-26(16)17)22-14-7-9-25(12-14)15-5-2-4-13(19)10-15/h2,4-5,10,14H,3,6-9,11-12H2,1H3,(H2,20,21,22)
InChIKeyCVTHFICLZIEYKU-UHFFFAOYSA-N
MW373.89 g/mol
LogP1.82
Rot. Bonds4

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine (PubChem CID 109463318) has the molecular formula C18H24ClN7 and a molecular weight of 373.89 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
PubChem CID109463318
Molecular FormulaC18H24ClN7
Molecular Weight373.89 g/mol
Exact Mass373.18
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1nnc2n1CCC2)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C18H24ClN7/c1-20-18(21-11-17-24-23-16-6-3-8-26(16)17)22-14-7-9-25(12-14)15-5-2-4-13(19)10-15/h2,4-5,10,14H,3,6-9,11-12H2,1H3,(H2,20,21,22)
InChIKeyCVTHFICLZIEYKU-UHFFFAOYSA-N
XLogP1.82
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.89
LogP ≤ 51.82
H-Bond Donors ≤ 52
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-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 109462639
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
CID 111917657
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 111916894
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111918098
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 109463861
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
CID 111921313
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 111921312
1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 109462831
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 109462913
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methylguanidine
CID 109462580
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 109462816

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine (CID 109463318) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine is C/N=C(\NCc1nnc2n1CCC2)NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine?
The InChIKey is CVTHFICLZIEYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN7/c1-20-18(21-11-17-24-23-16-6-3-8-26(16)17)22-14-7-9-25(12-14)15-5-2-4-13(19)10-15/h2,4-5,10,14H,3,6-9,11-12H2,1H3,(H2,20,21,22).
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine has a molecular weight of 373.89 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 109463318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).