N-[[1-amino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentylidene]amino]acetamide

C13H21F3N8O — CID 70393561

IUPACN-[[1-amino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentylidene]amino]acetamide
SMILESCC(=O)NN=C(N)CCCCn1ccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C13H21F3N8O/c1-9(25)21-22-10(17)4-2-3-6-24-7-5-11(23-24)20-12(18)19-8-13(14,15)16/h5,7H,2-4,6,8H2,1H3,(H2,17,22)(H,21,25)(H3,18,19,20,23)
InChIKeyKSWHKXPCTGVJBL-UHFFFAOYSA-N
MW362.36 g/mol
LogP0.75
Rot. Bonds8

About N-[[1-amino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentylidene]amino]acetamide

N-[[1-amino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentylidene]amino]acetamide (PubChem CID 70393561) has the molecular formula C13H21F3N8O and a molecular weight of 362.36 g/mol. Its IUPAC name is N-[[1-amino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentylidene]amino]acetamide.

Molecular Properties

Compound NameN-[[1-amino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentylidene]amino]acetamide
PubChem CID70393561
Molecular FormulaC13H21F3N8O
Molecular Weight362.36 g/mol
Exact Mass362.18
IUPAC NameN-[[1-amino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentylidene]amino]acetamide
SMILESCC(=O)NN=C(N)CCCCn1ccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C13H21F3N8O/c1-9(25)21-22-10(17)4-2-3-6-24-7-5-11(23-24)20-12(18)19-8-13(14,15)16/h5,7H,2-4,6,8H2,1H3,(H2,17,22)(H,21,25)(H3,18,19,20,23)
InChIKeyKSWHKXPCTGVJBL-UHFFFAOYSA-N
XLogP0.75
TPSA135.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-amino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentylidene]amino]acetamide?
The IUPAC name of N-[[1-amino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentylidene]amino]acetamide (CID 70393561) is N-[[1-amino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentylidene]amino]acetamide.
What is the SMILES notation for N-[[1-amino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentylidene]amino]acetamide?
The canonical SMILES for N-[[1-amino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentylidene]amino]acetamide is CC(=O)NN=C(N)CCCCn1ccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of N-[[1-amino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentylidene]amino]acetamide?
The InChIKey is KSWHKXPCTGVJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N8O/c1-9(25)21-22-10(17)4-2-3-6-24-7-5-11(23-24)20-12(18)19-8-13(14,15)16/h5,7H,2-4,6,8H2,1H3,(H2,17,22)(H,21,25)(H3,18,19,20,23).
What are the key properties of N-[[1-amino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentylidene]amino]acetamide?
N-[[1-amino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentylidene]amino]acetamide has a molecular weight of 362.36 g/mol, XLogP of 0.75, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-amino-5-[3-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazol-1-yl]pentylidene]amino]acetamide is sourced from PubChem (CID 70393561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).