1-(3-fluorophenyl)-4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-2-one

C20H23FN4O3 — CID 146093531

IUPAC1-(3-fluorophenyl)-4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-2-one
SMILESC[C@@H]1Cc2c(nn(C)c2C(=O)N2CCN(c3cccc(F)c3)C(=O)C2)[C@H](C)O1
InChIInChI=1S/C20H23FN4O3/c1-12-9-16-18(13(2)28-12)22-23(3)19(16)20(27)24-7-8-25(17(26)11-24)15-6-4-5-14(21)10-15/h4-6,10,12-13H,7-9,11H2,1-3H3/t12-,13+/m1/s1
InChIKeyYIVHOUWKLMWADN-OLZOCXBDSA-N
MW386.43 g/mol
LogP2.07
Rot. Bonds2

About 1-(3-fluorophenyl)-4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-2-one

1-(3-fluorophenyl)-4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-2-one (PubChem CID 146093531) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-2-one
PubChem CID146093531
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name1-(3-fluorophenyl)-4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-2-one
SMILESC[C@@H]1Cc2c(nn(C)c2C(=O)N2CCN(c3cccc(F)c3)C(=O)C2)[C@H](C)O1
InChIInChI=1S/C20H23FN4O3/c1-12-9-16-18(13(2)28-12)22-23(3)19(16)20(27)24-7-8-25(17(26)11-24)15-6-4-5-14(21)10-15/h4-6,10,12-13H,7-9,11H2,1-3H3/t12-,13+/m1/s1
InChIKeyYIVHOUWKLMWADN-OLZOCXBDSA-N
XLogP2.07
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-2-one?
The IUPAC name of 1-(3-fluorophenyl)-4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-2-one (CID 146093531) is 1-(3-fluorophenyl)-4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-2-one.
What is the SMILES notation for 1-(3-fluorophenyl)-4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-2-one?
The canonical SMILES for 1-(3-fluorophenyl)-4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-2-one is C[C@@H]1Cc2c(nn(C)c2C(=O)N2CCN(c3cccc(F)c3)C(=O)C2)[C@H](C)O1.
What is the InChIKey of 1-(3-fluorophenyl)-4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-2-one?
The InChIKey is YIVHOUWKLMWADN-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-12-9-16-18(13(2)28-12)22-23(3)19(16)20(27)24-7-8-25(17(26)11-24)15-6-4-5-14(21)10-15/h4-6,10,12-13H,7-9,11H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of 1-(3-fluorophenyl)-4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-2-one?
1-(3-fluorophenyl)-4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-2-one has a molecular weight of 386.43 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4-[(5R,7S)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 146093531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).