3-[1-[(1S,4S,5S)-1-(2-methylpyrazol-3-yl)bicyclo[2.1.1]hexane-5-carbonyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one

C18H24N6O2 — CID 166268586

IUPAC3-[1-[(1S,4S,5S)-1-(2-methylpyrazol-3-yl)bicyclo[2.1.1]hexane-5-carbonyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCn1nccc1[C@@]12CC[C@@H](C1)[C@@H]2C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C18H24N6O2/c1-23-13(3-7-19-23)18-6-2-12(10-18)14(18)16(25)24-8-4-11(5-9-24)15-20-17(26)22-21-15/h3,7,11-12,14H,2,4-6,8-10H2,1H3,(H2,20,21,22,26)/t12-,14+,18+/m0/s1
InChIKeyNRVYLMLIAVFLGW-WPKBUWHJSA-N
MW356.43 g/mol
LogP0.91
Rot. Bonds3

About 3-[1-[(1S,4S,5S)-1-(2-methylpyrazol-3-yl)bicyclo[2.1.1]hexane-5-carbonyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-[(1S,4S,5S)-1-(2-methylpyrazol-3-yl)bicyclo[2.1.1]hexane-5-carbonyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 166268586) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[1-[(1S,4S,5S)-1-(2-methylpyrazol-3-yl)bicyclo[2.1.1]hexane-5-carbonyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[(1S,4S,5S)-1-(2-methylpyrazol-3-yl)bicyclo[2.1.1]hexane-5-carbonyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID166268586
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name3-[1-[(1S,4S,5S)-1-(2-methylpyrazol-3-yl)bicyclo[2.1.1]hexane-5-carbonyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCn1nccc1[C@@]12CC[C@@H](C1)[C@@H]2C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1
InChIInChI=1S/C18H24N6O2/c1-23-13(3-7-19-23)18-6-2-12(10-18)14(18)16(25)24-8-4-11(5-9-24)15-20-17(26)22-21-15/h3,7,11-12,14H,2,4-6,8-10H2,1H3,(H2,20,21,22,26)/t12-,14+,18+/m0/s1
InChIKeyNRVYLMLIAVFLGW-WPKBUWHJSA-N
XLogP0.91
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-[(1S,4S,5S)-1-(2-methylpyrazol-3-yl)bicyclo[2.1.1]hexane-5-carbonyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1S,4S,5S)-1-(2-methylpyrazol-3-yl)bicyclo[2.1.1]hexane-5-carbonyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[(1S,4S,5S)-1-(2-methylpyrazol-3-yl)bicyclo[2.1.1]hexane-5-carbonyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 166268586) is 3-[1-[(1S,4S,5S)-1-(2-methylpyrazol-3-yl)bicyclo[2.1.1]hexane-5-carbonyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[(1S,4S,5S)-1-(2-methylpyrazol-3-yl)bicyclo[2.1.1]hexane-5-carbonyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[(1S,4S,5S)-1-(2-methylpyrazol-3-yl)bicyclo[2.1.1]hexane-5-carbonyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one is Cn1nccc1[C@@]12CC[C@@H](C1)[C@@H]2C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1.
What is the InChIKey of 3-[1-[(1S,4S,5S)-1-(2-methylpyrazol-3-yl)bicyclo[2.1.1]hexane-5-carbonyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is NRVYLMLIAVFLGW-WPKBUWHJSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-23-13(3-7-19-23)18-6-2-12(10-18)14(18)16(25)24-8-4-11(5-9-24)15-20-17(26)22-21-15/h3,7,11-12,14H,2,4-6,8-10H2,1H3,(H2,20,21,22,26)/t12-,14+,18+/m0/s1.
What are the key properties of 3-[1-[(1S,4S,5S)-1-(2-methylpyrazol-3-yl)bicyclo[2.1.1]hexane-5-carbonyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-[(1S,4S,5S)-1-(2-methylpyrazol-3-yl)bicyclo[2.1.1]hexane-5-carbonyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 356.43 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1S,4S,5S)-1-(2-methylpyrazol-3-yl)bicyclo[2.1.1]hexane-5-carbonyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 166268586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).