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

C18H19N7O3 — CID 39296720

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCCc1c(C(=O)NCc2nnc3n2CCC3)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N7O3/c1-2-15-14(10-20-24(15)12-5-7-13(8-6-12)25(27)28)18(26)19-11-17-22-21-16-4-3-9-23(16)17/h5-8,10H,2-4,9,11H2,1H3,(H,19,26)
InChIKeyUYBAIXVLBOKDMO-UHFFFAOYSA-N
MW381.40 g/mol
LogP1.81
Rot. Bonds6

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

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxamide (PubChem CID 39296720) has the molecular formula C18H19N7O3 and a molecular weight of 381.40 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxamide
PubChem CID39296720
Molecular FormulaC18H19N7O3
Molecular Weight381.40 g/mol
Exact Mass381.15
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxamide
SMILESCCc1c(C(=O)NCc2nnc3n2CCC3)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19N7O3/c1-2-15-14(10-20-24(15)12-5-7-13(8-6-12)25(27)28)18(26)19-11-17-22-21-16-4-3-9-23(16)17/h5-8,10H,2-4,9,11H2,1H3,(H,19,26)
InChIKeyUYBAIXVLBOKDMO-UHFFFAOYSA-N
XLogP1.81
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxamide (CID 39296720) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxamide is CCc1c(C(=O)NCc2nnc3n2CCC3)cnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxamide?
The InChIKey is UYBAIXVLBOKDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O3/c1-2-15-14(10-20-24(15)12-5-7-13(8-6-12)25(27)28)18(26)19-11-17-22-21-16-4-3-9-23(16)17/h5-8,10H,2-4,9,11H2,1H3,(H,19,26).
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxamide?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxamide has a molecular weight of 381.40 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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)-5-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 39296720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).