[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone

C17H25N7O2 — CID 146093390

IUPAC[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone
SMILESC[C@@H]1Cc2c(nn(C)c2C(=O)N2CCN(Cc3ncn[nH]3)CC2)[C@H](C)O1
InChIInChI=1S/C17H25N7O2/c1-11-8-13-15(12(2)26-11)21-22(3)16(13)17(25)24-6-4-23(5-7-24)9-14-18-10-19-20-14/h10-12H,4-9H2,1-3H3,(H,18,19,20)/t11-,12+/m1/s1
InChIKeyJXVSVJCYIYPIKI-NEPJUHHUSA-N
MW359.43 g/mol
LogP0.52
Rot. Bonds3

About [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone

[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone (PubChem CID 146093390) has the molecular formula C17H25N7O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone
PubChem CID146093390
Molecular FormulaC17H25N7O2
Molecular Weight359.43 g/mol
Exact Mass359.21
IUPAC Name[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone
SMILESC[C@@H]1Cc2c(nn(C)c2C(=O)N2CCN(Cc3ncn[nH]3)CC2)[C@H](C)O1
InChIInChI=1S/C17H25N7O2/c1-11-8-13-15(12(2)26-11)21-22(3)16(13)17(25)24-6-4-23(5-7-24)9-14-18-10-19-20-14/h10-12H,4-9H2,1-3H3,(H,18,19,20)/t11-,12+/m1/s1
InChIKeyJXVSVJCYIYPIKI-NEPJUHHUSA-N
XLogP0.52
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone?
The IUPAC name of [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone (CID 146093390) is [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone.
What is the SMILES notation for [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone?
The canonical SMILES for [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone is C[C@@H]1Cc2c(nn(C)c2C(=O)N2CCN(Cc3ncn[nH]3)CC2)[C@H](C)O1.
What is the InChIKey of [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone?
The InChIKey is JXVSVJCYIYPIKI-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H25N7O2/c1-11-8-13-15(12(2)26-11)21-22(3)16(13)17(25)24-6-4-23(5-7-24)9-14-18-10-19-20-14/h10-12H,4-9H2,1-3H3,(H,18,19,20)/t11-,12+/m1/s1.
What are the key properties of [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone?
[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone has a molecular weight of 359.43 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-3-yl]methanone is sourced from PubChem (CID 146093390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).