1-cyano-2-methyl-3-[4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butyl]guanidine

C13H20F3N9 — CID 10021359

IUPAC1-cyano-2-methyl-3-[4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butyl]guanidine
SMILESC/N=C(\NC#N)NCCCCn1ccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C13H20F3N9/c1-19-12(22-9-17)20-5-2-3-6-25-7-4-10(24-25)23-11(18)21-8-13(14,15)16/h4,7H,2-3,5-6,8H2,1H3,(H2,19,20,22)(H3,18,21,23,24)
InChIKeyUZQGLYUMAVJAMT-UHFFFAOYSA-N
MW359.36 g/mol
LogP0.60
Rot. Bonds7

About 1-cyano-2-methyl-3-[4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butyl]guanidine

1-cyano-2-methyl-3-[4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butyl]guanidine (PubChem CID 10021359) has the molecular formula C13H20F3N9 and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butyl]guanidine
PubChem CID10021359
Molecular FormulaC13H20F3N9
Molecular Weight359.36 g/mol
Exact Mass359.18
IUPAC Name1-cyano-2-methyl-3-[4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butyl]guanidine
SMILESC/N=C(\NC#N)NCCCCn1ccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C13H20F3N9/c1-19-12(22-9-17)20-5-2-3-6-25-7-4-10(24-25)23-11(18)21-8-13(14,15)16/h4,7H,2-3,5-6,8H2,1H3,(H2,19,20,22)(H3,18,21,23,24)
InChIKeyUZQGLYUMAVJAMT-UHFFFAOYSA-N
XLogP0.60
TPSA128.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 135624510
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1-(2,2-difluoroethyl)-N-pentan-3-ylpyrazol-3-amine
CID 75483532
1-(2,2-difluoroethyl)-N-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]pyrazol-3-amine
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5-(3-[3-(2,2,2-Trifluoroethyl)thioureido]pyrazol-1-yl)valeronitrile
CID 13883778
5-[3-(2-[2,2,2-Trifluoroethyl]guanidino)pyrazol-1-yl]valeronitrile
CID 13883780

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butyl]guanidine (CID 10021359) is 1-cyano-2-methyl-3-[4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butyl]guanidine is C/N=C(\NC#N)NCCCCn1ccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-cyano-2-methyl-3-[4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butyl]guanidine?
The InChIKey is UZQGLYUMAVJAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N9/c1-19-12(22-9-17)20-5-2-3-6-25-7-4-10(24-25)23-11(18)21-8-13(14,15)16/h4,7H,2-3,5-6,8H2,1H3,(H2,19,20,22)(H3,18,21,23,24).
What are the key properties of 1-cyano-2-methyl-3-[4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butyl]guanidine?
1-cyano-2-methyl-3-[4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butyl]guanidine has a molecular weight of 359.36 g/mol, XLogP of 0.60, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[4-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]butyl]guanidine is sourced from PubChem (CID 10021359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).