N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide

C17H17FN6O — CID 95284464

IUPACN-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cnn(-c2ccccc2F)c1)c1nnc2n1CCC2
InChIInChI=1S/C17H17FN6O/c1-11(16-22-21-15-7-4-8-23(15)16)20-17(25)12-9-19-24(10-12)14-6-3-2-5-13(14)18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,20,25)/t11-/m0/s1
InChIKeyYYSIRGHAEVNDSW-NSHDSACASA-N
MW340.36 g/mol
LogP2.04
Rot. Bonds4

About N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide

N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 95284464) has the molecular formula C17H17FN6O and a molecular weight of 340.36 g/mol. Its IUPAC name is N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide
PubChem CID95284464
Molecular FormulaC17H17FN6O
Molecular Weight340.36 g/mol
Exact Mass340.14
IUPAC NameN-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cnn(-c2ccccc2F)c1)c1nnc2n1CCC2
InChIInChI=1S/C17H17FN6O/c1-11(16-22-21-15-7-4-8-23(15)16)20-17(25)12-9-19-24(10-12)14-6-3-2-5-13(14)18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,20,25)/t11-/m0/s1
InChIKeyYYSIRGHAEVNDSW-NSHDSACASA-N
XLogP2.04
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide (CID 95284464) is N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide is C[C@H](NC(=O)c1cnn(-c2ccccc2F)c1)c1nnc2n1CCC2.
What is the InChIKey of N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide?
The InChIKey is YYSIRGHAEVNDSW-NSHDSACASA-N. The full InChI is InChI=1S/C17H17FN6O/c1-11(16-22-21-15-7-4-8-23(15)16)20-17(25)12-9-19-24(10-12)14-6-3-2-5-13(14)18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,20,25)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide?
N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 340.36 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 95284464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).