N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C18H26N6O3 — CID 91770844

IUPACN-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCOCCn1c(CO)nnc1C1CC(NC(=O)c2n[nH]c3c2CCCC3)C1
InChIInChI=1S/C18H26N6O3/c1-27-7-6-24-15(10-25)21-23-17(24)11-8-12(9-11)19-18(26)16-13-4-2-3-5-14(13)20-22-16/h11-12,25H,2-10H2,1H3,(H,19,26)(H,20,22)
InChIKeyHCRHIRIVMZIIJE-UHFFFAOYSA-N
MW374.45 g/mol
LogP0.69
Rot. Bonds7

About N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 91770844) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID91770844
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC NameN-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCOCCn1c(CO)nnc1C1CC(NC(=O)c2n[nH]c3c2CCCC3)C1
InChIInChI=1S/C18H26N6O3/c1-27-7-6-24-15(10-25)21-23-17(24)11-8-12(9-11)19-18(26)16-13-4-2-3-5-14(13)20-22-16/h11-12,25H,2-10H2,1H3,(H,19,26)(H,20,22)
InChIKeyHCRHIRIVMZIIJE-UHFFFAOYSA-N
XLogP0.69
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 91770844) is N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is COCCn1c(CO)nnc1C1CC(NC(=O)c2n[nH]c3c2CCCC3)C1.
What is the InChIKey of N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is HCRHIRIVMZIIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-27-7-6-24-15(10-25)21-23-17(24)11-8-12(9-11)19-18(26)16-13-4-2-3-5-14(13)20-22-16/h11-12,25H,2-10H2,1H3,(H,19,26)(H,20,22).
What are the key properties of N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 374.45 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 91770844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).