methyl 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate

C23H18F2N6O3 — CID 175318940

IUPACmethyl 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(Nc2cnn3cccnc23)c(-c2cc3ccccc3cc2OC(F)F)n1
InChIInChI=1S/C23H18F2N6O3/c1-33-20(32)13-30-12-18(28-17-11-27-31-8-4-7-26-22(17)31)21(29-30)16-9-14-5-2-3-6-15(14)10-19(16)34-23(24)25/h2-12,23,28H,13H2,1H3
InChIKeyADGBFLGJWJSBIQ-UHFFFAOYSA-N
MW464.43 g/mol
LogP4.26
Rot. Bonds7

About methyl 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate

methyl 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate (PubChem CID 175318940) has the molecular formula C23H18F2N6O3 and a molecular weight of 464.43 g/mol. Its IUPAC name is methyl 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate
PubChem CID175318940
Molecular FormulaC23H18F2N6O3
Molecular Weight464.43 g/mol
Exact Mass464.14
IUPAC Namemethyl 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(Nc2cnn3cccnc23)c(-c2cc3ccccc3cc2OC(F)F)n1
InChIInChI=1S/C23H18F2N6O3/c1-33-20(32)13-30-12-18(28-17-11-27-31-8-4-7-26-22(17)31)21(29-30)16-9-14-5-2-3-6-15(14)10-19(16)34-23(24)25/h2-12,23,28H,13H2,1H3
InChIKeyADGBFLGJWJSBIQ-UHFFFAOYSA-N
XLogP4.26
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135200202
3-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]propanoic acid
CID 118526157
N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-[2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135191775
N-[3-[6-(difluoromethoxy)-1-benzothiophen-5-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158817701
2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]ethyl]piperidin-4-yl]amino]acetic acid
CID 175197211
N-[3-[2-(difluoromethoxy)-5-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142477399
2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid
CID 167143179
2-[3-[2-(difluoromethoxy)-5-iodosulfanylphenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]acetic acid
CID 167142740
N-[3-[2-(difluoromethoxy)-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135379156
N-[5-[3-(difluoromethoxy)naphthalen-2-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135200194
N-[3-[2-(difluoromethoxy)-5-ethenylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135378777
tert-butyl 4-[4-[[3-[5-bromo-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]methyl]triazol-1-yl]piperidine-1-carboxylate
CID 129164836

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate (CID 175318940) is methyl 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate is COC(=O)Cn1cc(Nc2cnn3cccnc23)c(-c2cc3ccccc3cc2OC(F)F)n1.
What is the InChIKey of methyl 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate?
The InChIKey is ADGBFLGJWJSBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O3/c1-33-20(32)13-30-12-18(28-17-11-27-31-8-4-7-26-22(17)31)21(29-30)16-9-14-5-2-3-6-15(14)10-19(16)34-23(24)25/h2-12,23,28H,13H2,1H3.
What are the key properties of methyl 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate?
methyl 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate has a molecular weight of 464.43 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidin-3-ylamino)pyrazol-1-yl]acetate is sourced from PubChem (CID 175318940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).