7-[2-[[(2S)-butan-2-yl]amino]pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

C20H22FN5O — CID 11394506

IUPAC7-[2-[[(2S)-butan-2-yl]amino]pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
SMILESCC[C@H](C)Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CCC3)n1
InChIInChI=1S/C20H22FN5O/c1-3-13(2)23-20-22-10-9-16(24-20)18-17(14-5-7-15(21)8-6-14)19(27)26-12-4-11-25(18)26/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,23,24)/t13-/m0/s1
InChIKeyIOCRDUAOXZXTFV-ZDUSSCGKSA-N
MW367.43 g/mol
LogP3.53
Rot. Bonds5

About 7-[2-[[(2S)-butan-2-yl]amino]pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

7-[2-[[(2S)-butan-2-yl]amino]pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (PubChem CID 11394506) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 7-[2-[[(2S)-butan-2-yl]amino]pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name7-[2-[[(2S)-butan-2-yl]amino]pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
PubChem CID11394506
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name7-[2-[[(2S)-butan-2-yl]amino]pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
SMILESCC[C@H](C)Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CCC3)n1
InChIInChI=1S/C20H22FN5O/c1-3-13(2)23-20-22-10-9-16(24-20)18-17(14-5-7-15(21)8-6-14)19(27)26-12-4-11-25(18)26/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,23,24)/t13-/m0/s1
InChIKeyIOCRDUAOXZXTFV-ZDUSSCGKSA-N
XLogP3.53
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[[(2S)-butan-2-yl]amino]pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of 7-[2-[[(2S)-butan-2-yl]amino]pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (CID 11394506) is 7-[2-[[(2S)-butan-2-yl]amino]pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.
What is the SMILES notation for 7-[2-[[(2S)-butan-2-yl]amino]pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for 7-[2-[[(2S)-butan-2-yl]amino]pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is CC[C@H](C)Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CCC3)n1.
What is the InChIKey of 7-[2-[[(2S)-butan-2-yl]amino]pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is IOCRDUAOXZXTFV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-3-13(2)23-20-22-10-9-16(24-20)18-17(14-5-7-15(21)8-6-14)19(27)26-12-4-11-25(18)26/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,23,24)/t13-/m0/s1.
What are the key properties of 7-[2-[[(2S)-butan-2-yl]amino]pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
7-[2-[[(2S)-butan-2-yl]amino]pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 367.43 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[(2S)-butan-2-yl]amino]pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 11394506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).