[(2S)-1-[3-(1,3-benzodioxol-5-yl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

C25H24N4O3 — CID 66635749

IUPAC[(2S)-1-[3-(1,3-benzodioxol-5-yl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
SMILESCc1nn2c(-c3ccccc3)cc(N3CCC[C@H]3CO)nc2c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C25H24N4O3/c1-16-24(18-9-10-21-22(12-18)32-15-31-21)25-26-23(28-11-5-8-19(28)14-30)13-20(29(25)27-16)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-13,19,30H,5,8,11,14-15H2,1H3/t19-/m0/s1
InChIKeyRMIZKIRDSPSMEX-IBGZPJMESA-N
MW428.49 g/mol
LogP4.06
Rot. Bonds4

About [(2S)-1-[3-(1,3-benzodioxol-5-yl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[3-(1,3-benzodioxol-5-yl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (PubChem CID 66635749) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is [(2S)-1-[3-(1,3-benzodioxol-5-yl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[3-(1,3-benzodioxol-5-yl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
PubChem CID66635749
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name[(2S)-1-[3-(1,3-benzodioxol-5-yl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
SMILESCc1nn2c(-c3ccccc3)cc(N3CCC[C@H]3CO)nc2c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C25H24N4O3/c1-16-24(18-9-10-21-22(12-18)32-15-31-21)25-26-23(28-11-5-8-19(28)14-30)13-20(29(25)27-16)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-13,19,30H,5,8,11,14-15H2,1H3/t19-/m0/s1
InChIKeyRMIZKIRDSPSMEX-IBGZPJMESA-N
XLogP4.06
TPSA72.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-(1,3-benzodioxol-5-yl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-(1,3-benzodioxol-5-yl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (CID 66635749) is [(2S)-1-[3-(1,3-benzodioxol-5-yl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[3-(1,3-benzodioxol-5-yl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-(1,3-benzodioxol-5-yl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is Cc1nn2c(-c3ccccc3)cc(N3CCC[C@H]3CO)nc2c1-c1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-[3-(1,3-benzodioxol-5-yl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The InChIKey is RMIZKIRDSPSMEX-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24N4O3/c1-16-24(18-9-10-21-22(12-18)32-15-31-21)25-26-23(28-11-5-8-19(28)14-30)13-20(29(25)27-16)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-13,19,30H,5,8,11,14-15H2,1H3/t19-/m0/s1.
What are the key properties of [(2S)-1-[3-(1,3-benzodioxol-5-yl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[3-(1,3-benzodioxol-5-yl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol has a molecular weight of 428.49 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-(1,3-benzodioxol-5-yl)-2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 66635749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).