(1-tert-butylpyrazol-4-yl)-[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methanone

C18H26N6O — CID 94177631

IUPAC(1-tert-butylpyrazol-4-yl)-[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methanone
SMILESCC(C)(C)n1cc(C(=O)N2CCC[C@@H](c3nnc4n3CCC4)C2)cn1
InChIInChI=1S/C18H26N6O/c1-18(2,3)24-12-14(10-19-24)17(25)22-8-4-6-13(11-22)16-21-20-15-7-5-9-23(15)16/h10,12-13H,4-9,11H2,1-3H3/t13-/m1/s1
InChIKeyDSKWGDZRXXOZSG-CYBMUJFWSA-N
MW342.45 g/mol
LogP2.20
Rot. Bonds2

About (1-tert-butylpyrazol-4-yl)-[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methanone

(1-tert-butylpyrazol-4-yl)-[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 94177631) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is (1-tert-butylpyrazol-4-yl)-[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-tert-butylpyrazol-4-yl)-[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methanone
PubChem CID94177631
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name(1-tert-butylpyrazol-4-yl)-[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methanone
SMILESCC(C)(C)n1cc(C(=O)N2CCC[C@@H](c3nnc4n3CCC4)C2)cn1
InChIInChI=1S/C18H26N6O/c1-18(2,3)24-12-14(10-19-24)17(25)22-8-4-6-13(11-22)16-21-20-15-7-5-9-23(15)16/h10,12-13H,4-9,11H2,1-3H3/t13-/m1/s1
InChIKeyDSKWGDZRXXOZSG-CYBMUJFWSA-N
XLogP2.20
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1-tert-butylpyrazol-4-yl)-[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

(1-tert-butylpyrazol-4-yl)-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734817
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CID 16613326
(4-methoxyphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74614299
(1-tert-butylpyrazol-4-yl)-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 100669470
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 134003158
(3,5-dichlorophenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 134002979
[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 31403281
2-methyl-2-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947527
N-(2-aminoethyl)-1-(1-tert-butylpyrazole-4-carbonyl)piperidine-3-carboxamide
CID 119479459
N-cyclohexyl-N-methyl-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 55488823
(1-tert-butylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119635107

Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpyrazol-4-yl)-[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (1-tert-butylpyrazol-4-yl)-[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methanone (CID 94177631) is (1-tert-butylpyrazol-4-yl)-[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (1-tert-butylpyrazol-4-yl)-[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (1-tert-butylpyrazol-4-yl)-[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methanone is CC(C)(C)n1cc(C(=O)N2CCC[C@@H](c3nnc4n3CCC4)C2)cn1.
What is the InChIKey of (1-tert-butylpyrazol-4-yl)-[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is DSKWGDZRXXOZSG-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26N6O/c1-18(2,3)24-12-14(10-19-24)17(25)22-8-4-6-13(11-22)16-21-20-15-7-5-9-23(15)16/h10,12-13H,4-9,11H2,1-3H3/t13-/m1/s1.
What are the key properties of (1-tert-butylpyrazol-4-yl)-[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methanone?
(1-tert-butylpyrazol-4-yl)-[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 342.45 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpyrazol-4-yl)-[(3R)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 94177631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).