1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

C25H34N6O — CID 111008763

IUPAC1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCc1c(C)nn(Cc2ccccc2)c1C)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C25H34N6O/c1-19-22(20(2)31(29-19)18-21-10-5-4-6-11-21)16-27-25(26-3)28-17-23(24-12-9-15-32-24)30-13-7-8-14-30/h4-6,9-12,15,23H,7-8,13-14,16-18H2,1-3H3,(H2,26,27,28)
InChIKeyTVWSOKWQCAMQPE-UHFFFAOYSA-N
MW434.59 g/mol
LogP3.64
Rot. Bonds8

About 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (PubChem CID 111008763) has the molecular formula C25H34N6O and a molecular weight of 434.59 g/mol. Its IUPAC name is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
PubChem CID111008763
Molecular FormulaC25H34N6O
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCc1c(C)nn(Cc2ccccc2)c1C)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C25H34N6O/c1-19-22(20(2)31(29-19)18-21-10-5-4-6-11-21)16-27-25(26-3)28-17-23(24-12-9-15-32-24)30-13-7-8-14-30/h4-6,9-12,15,23H,7-8,13-14,16-18H2,1-3H3,(H2,26,27,28)
InChIKeyTVWSOKWQCAMQPE-UHFFFAOYSA-N
XLogP3.64
TPSA70.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 53.64
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-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111305111
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111008544
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008289
1-benzyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,5-dimethylpyrazole-4-carboxamide
CID 41117308
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-prop-2-ynylguanidine
CID 119149080
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969958
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3-dimethylguanidine
CID 110914086
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111260305
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 110945805
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111303983
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 17430964
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001979

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (CID 111008763) is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is C/N=C(/NCc1c(C)nn(Cc2ccccc2)c1C)NCC(c1ccco1)N1CCCC1.
What is the InChIKey of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The InChIKey is TVWSOKWQCAMQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O/c1-19-22(20(2)31(29-19)18-21-10-5-4-6-11-21)16-27-25(26-3)28-17-23(24-12-9-15-32-24)30-13-7-8-14-30/h4-6,9-12,15,23H,7-8,13-14,16-18H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine has a molecular weight of 434.59 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111008763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).