N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide

C17H21N7O2 — CID 91761700

IUPACN-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
SMILESCn1ccn2ncc(C(=O)NC3CC(c4nnc(CO)n4C4CC4)C3)c12
InChIInChI=1S/C17H21N7O2/c1-22-4-5-23-17(22)13(8-18-23)16(26)19-11-6-10(7-11)15-21-20-14(9-25)24(15)12-2-3-12/h4-5,8,10-12,25H,2-3,6-7,9H2,1H3,(H,19,26)
InChIKeyZOJOUXMSYHZPIZ-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.77
Rot. Bonds5

About N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide

N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide (PubChem CID 91761700) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide.

Molecular Properties

Compound NameN-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
PubChem CID91761700
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC NameN-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
SMILESCn1ccn2ncc(C(=O)NC3CC(c4nnc(CO)n4C4CC4)C3)c12
InChIInChI=1S/C17H21N7O2/c1-22-4-5-23-17(22)13(8-18-23)16(26)19-11-6-10(7-11)15-21-20-14(9-25)24(15)12-2-3-12/h4-5,8,10-12,25H,2-3,6-7,9H2,1H3,(H,19,26)
InChIKeyZOJOUXMSYHZPIZ-UHFFFAOYSA-N
XLogP0.77
TPSA102.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
The IUPAC name of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide (CID 91761700) is N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide.
What is the SMILES notation for N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
The canonical SMILES for N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide is Cn1ccn2ncc(C(=O)NC3CC(c4nnc(CO)n4C4CC4)C3)c12.
What is the InChIKey of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
The InChIKey is ZOJOUXMSYHZPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-22-4-5-23-17(22)13(8-18-23)16(26)19-11-6-10(7-11)15-21-20-14(9-25)24(15)12-2-3-12/h4-5,8,10-12,25H,2-3,6-7,9H2,1H3,(H,19,26).
What are the key properties of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide is sourced from PubChem (CID 91761700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).