(1-tert-butyl-1,2,4-triazol-3-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone

C13H18N6O — CID 136543923

IUPAC(1-tert-butyl-1,2,4-triazol-3-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
SMILESCC(C)(C)n1cnc(C(=O)N2CCc3[nH]ncc3C2)n1
InChIInChI=1S/C13H18N6O/c1-13(2,3)19-8-14-11(17-19)12(20)18-5-4-10-9(7-18)6-15-16-10/h6,8H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyBONUWNFVWDNWSH-UHFFFAOYSA-N
MW274.33 g/mol
LogP0.95
Rot. Bonds1

About (1-tert-butyl-1,2,4-triazol-3-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone

(1-tert-butyl-1,2,4-triazol-3-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone (PubChem CID 136543923) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is (1-tert-butyl-1,2,4-triazol-3-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name(1-tert-butyl-1,2,4-triazol-3-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
PubChem CID136543923
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name(1-tert-butyl-1,2,4-triazol-3-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
SMILESCC(C)(C)n1cnc(C(=O)N2CCc3[nH]ncc3C2)n1
InChIInChI=1S/C13H18N6O/c1-13(2,3)19-8-14-11(17-19)12(20)18-5-4-10-9(7-18)6-15-16-10/h6,8H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyBONUWNFVWDNWSH-UHFFFAOYSA-N
XLogP0.95
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-butoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 86859849
formic acid;N-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxamide
CID 175926714
1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 86859783
[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)-1-bicyclo[2.2.2]octanyl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 166234515
trifluoromethyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 153306399
1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl-(4,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 86859664
(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 86859788
1H-indazol-7-yl(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 86859698
[4-(6-ethoxypyridazin-3-yl)phenyl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 122556617
[5-(4-methoxyphenyl)-1,3-oxazol-4-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 146088841
(2S)-2-anilino-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
CID 28871514
(4-ethyl-5-propylthiophen-2-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 75418089

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-1,2,4-triazol-3-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The IUPAC name of (1-tert-butyl-1,2,4-triazol-3-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone (CID 136543923) is (1-tert-butyl-1,2,4-triazol-3-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone.
What is the SMILES notation for (1-tert-butyl-1,2,4-triazol-3-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The canonical SMILES for (1-tert-butyl-1,2,4-triazol-3-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone is CC(C)(C)n1cnc(C(=O)N2CCc3[nH]ncc3C2)n1.
What is the InChIKey of (1-tert-butyl-1,2,4-triazol-3-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The InChIKey is BONUWNFVWDNWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-13(2,3)19-8-14-11(17-19)12(20)18-5-4-10-9(7-18)6-15-16-10/h6,8H,4-5,7H2,1-3H3,(H,15,16).
What are the key properties of (1-tert-butyl-1,2,4-triazol-3-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
(1-tert-butyl-1,2,4-triazol-3-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone has a molecular weight of 274.33 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-1,2,4-triazol-3-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone is sourced from PubChem (CID 136543923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).