[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone

C25H23Cl2FN4O2 — CID 90920538

IUPAC[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone
SMILESCC1=Nc2ccnn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N1CCC[C@H]1COc1ccc(F)cc1
InChIInChI=1S/C25H23Cl2FN4O2/c1-15-23(24(32-22(30-15)10-11-29-32)16-4-9-20(26)21(27)13-16)25(33)31-12-2-3-18(31)14-34-19-7-5-17(28)6-8-19/h4-11,13,18,23-24H,2-3,12,14H2,1H3/t18-,23?,24?/m0/s1
InChIKeyPWBQRRJDGZPNHU-BIOCXDLKSA-N
MW501.39 g/mol
LogP5.71
Rot. Bonds5

About [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone

[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone (PubChem CID 90920538) has the molecular formula C25H23Cl2FN4O2 and a molecular weight of 501.39 g/mol. Its IUPAC name is [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone
PubChem CID90920538
Molecular FormulaC25H23Cl2FN4O2
Molecular Weight501.39 g/mol
Exact Mass500.12
IUPAC Name[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone
SMILESCC1=Nc2ccnn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N1CCC[C@H]1COc1ccc(F)cc1
InChIInChI=1S/C25H23Cl2FN4O2/c1-15-23(24(32-22(30-15)10-11-29-32)16-4-9-20(26)21(27)13-16)25(33)31-12-2-3-18(31)14-34-19-7-5-17(28)6-8-19/h4-11,13,18,23-24H,2-3,12,14H2,1H3/t18-,23?,24?/m0/s1
InChIKeyPWBQRRJDGZPNHU-BIOCXDLKSA-N
XLogP5.71
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.39
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone (CID 90920538) is [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone is CC1=Nc2ccnn2C(c2ccc(Cl)c(Cl)c2)C1C(=O)N1CCC[C@H]1COc1ccc(F)cc1.
What is the InChIKey of [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is PWBQRRJDGZPNHU-BIOCXDLKSA-N. The full InChI is InChI=1S/C25H23Cl2FN4O2/c1-15-23(24(32-22(30-15)10-11-29-32)16-4-9-20(26)21(27)13-16)25(33)31-12-2-3-18(31)14-34-19-7-5-17(28)6-8-19/h4-11,13,18,23-24H,2-3,12,14H2,1H3/t18-,23?,24?/m0/s1.
What are the key properties of [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone?
[7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 501.39 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90920538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).