3-[[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole

C23H28N6 — CID 97330844

IUPAC3-[[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
SMILESc1ccc(-n2nc(CN3CCC[C@H](c4n[nH]c(C5CC5)n4)C3)c3c2CCC3)cc1
InChIInChI=1S/C23H28N6/c1-2-7-18(8-3-1)29-21-10-4-9-19(21)20(27-29)15-28-13-5-6-17(14-28)23-24-22(25-26-23)16-11-12-16/h1-3,7-8,16-17H,4-6,9-15H2,(H,24,25,26)/t17-/m0/s1
InChIKeyPDUFJJCYCHKFHW-KRWDZBQOSA-N
MW388.52 g/mol
LogP3.74
Rot. Bonds5

About 3-[[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole

3-[[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole (PubChem CID 97330844) has the molecular formula C23H28N6 and a molecular weight of 388.52 g/mol. Its IUPAC name is 3-[[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole.

Molecular Properties

Compound Name3-[[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
PubChem CID97330844
Molecular FormulaC23H28N6
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name3-[[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
SMILESc1ccc(-n2nc(CN3CCC[C@H](c4n[nH]c(C5CC5)n4)C3)c3c2CCC3)cc1
InChIInChI=1S/C23H28N6/c1-2-7-18(8-3-1)29-21-10-4-9-19(21)20(27-29)15-28-13-5-6-17(14-28)23-24-22(25-26-23)16-11-12-16/h1-3,7-8,16-17H,4-6,9-15H2,(H,24,25,26)/t17-/m0/s1
InChIKeyPDUFJJCYCHKFHW-KRWDZBQOSA-N
XLogP3.74
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole?
The IUPAC name of 3-[[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole (CID 97330844) is 3-[[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole.
What is the SMILES notation for 3-[[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole?
The canonical SMILES for 3-[[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole is c1ccc(-n2nc(CN3CCC[C@H](c4n[nH]c(C5CC5)n4)C3)c3c2CCC3)cc1.
What is the InChIKey of 3-[[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole?
The InChIKey is PDUFJJCYCHKFHW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N6/c1-2-7-18(8-3-1)29-21-10-4-9-19(21)20(27-29)15-28-13-5-6-17(14-28)23-24-22(25-26-23)16-11-12-16/h1-3,7-8,16-17H,4-6,9-15H2,(H,24,25,26)/t17-/m0/s1.
What are the key properties of 3-[[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole?
3-[[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole has a molecular weight of 388.52 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole is sourced from PubChem (CID 97330844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).