N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-pyrazol-1-ylbutanamide

C13H18N6O — CID 72872741

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-pyrazol-1-ylbutanamide
SMILESCCC(C(=O)NCc1nnc2n1CCC2)n1cccn1
InChIInChI=1S/C13H18N6O/c1-2-10(19-8-4-6-15-19)13(20)14-9-12-17-16-11-5-3-7-18(11)12/h4,6,8,10H,2-3,5,7,9H2,1H3,(H,14,20)
InChIKeyRJMMDKDKRHGNOH-UHFFFAOYSA-N
MW274.33 g/mol
LogP0.69
Rot. Bonds5

About N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-pyrazol-1-ylbutanamide

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-pyrazol-1-ylbutanamide (PubChem CID 72872741) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-pyrazol-1-ylbutanamide.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-pyrazol-1-ylbutanamide
PubChem CID72872741
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-pyrazol-1-ylbutanamide
SMILESCCC(C(=O)NCc1nnc2n1CCC2)n1cccn1
InChIInChI=1S/C13H18N6O/c1-2-10(19-8-4-6-15-19)13(20)14-9-12-17-16-11-5-3-7-18(11)12/h4,6,8,10H,2-3,5,7,9H2,1H3,(H,14,20)
InChIKeyRJMMDKDKRHGNOH-UHFFFAOYSA-N
XLogP0.69
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-pyrazol-1-ylbutanamide?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-pyrazol-1-ylbutanamide (CID 72872741) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-pyrazol-1-ylbutanamide.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-pyrazol-1-ylbutanamide?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-pyrazol-1-ylbutanamide is CCC(C(=O)NCc1nnc2n1CCC2)n1cccn1.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-pyrazol-1-ylbutanamide?
The InChIKey is RJMMDKDKRHGNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-2-10(19-8-4-6-15-19)13(20)14-9-12-17-16-11-5-3-7-18(11)12/h4,6,8,10H,2-3,5,7,9H2,1H3,(H,14,20).
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-pyrazol-1-ylbutanamide?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-pyrazol-1-ylbutanamide has a molecular weight of 274.33 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-pyrazol-1-ylbutanamide is sourced from PubChem (CID 72872741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).