[(3S)-3-methyl-4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone

C13H16N6O2 — CID 95986874

IUPAC[(3S)-3-methyl-4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESC[C@H]1CN(C(=O)c2ccn[nH]2)CCN1C(=O)c1ccn[nH]1
InChIInChI=1S/C13H16N6O2/c1-9-8-18(12(20)10-2-4-14-16-10)6-7-19(9)13(21)11-3-5-15-17-11/h2-5,9H,6-8H2,1H3,(H,14,16)(H,15,17)/t9-/m0/s1
InChIKeyYEPFGKJMCILVOM-VIFPVBQESA-N
MW288.31 g/mol
LogP0.12
Rot. Bonds2

About [(3S)-3-methyl-4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone

[(3S)-3-methyl-4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 95986874) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is [(3S)-3-methyl-4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-methyl-4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID95986874
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name[(3S)-3-methyl-4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESC[C@H]1CN(C(=O)c2ccn[nH]2)CCN1C(=O)c1ccn[nH]1
InChIInChI=1S/C13H16N6O2/c1-9-8-18(12(20)10-2-4-14-16-10)6-7-19(9)13(21)11-3-5-15-17-11/h2-5,9H,6-8H2,1H3,(H,14,16)(H,15,17)/t9-/m0/s1
InChIKeyYEPFGKJMCILVOM-VIFPVBQESA-N
XLogP0.12
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [(3S)-3-methyl-4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone (CID 95986874) is [(3S)-3-methyl-4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-methyl-4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(3S)-3-methyl-4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone is C[C@H]1CN(C(=O)c2ccn[nH]2)CCN1C(=O)c1ccn[nH]1.
What is the InChIKey of [(3S)-3-methyl-4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is YEPFGKJMCILVOM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N6O2/c1-9-8-18(12(20)10-2-4-14-16-10)6-7-19(9)13(21)11-3-5-15-17-11/h2-5,9H,6-8H2,1H3,(H,14,16)(H,15,17)/t9-/m0/s1.
What are the key properties of [(3S)-3-methyl-4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone?
[(3S)-3-methyl-4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 288.31 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 95986874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).