[[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol

C17H13ClF2N6O2 — CID 155472472

IUPAC[[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol
SMILESOC(Nc1cn[nH]c1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C17H13ClF2N6O2/c18-9-2-3-13(28-17(19)20)10(6-9)14-12(8-22-25-14)24-16(27)11-7-23-26-5-1-4-21-15(11)26/h1-8,16-17,24,27H,(H,22,25)
InChIKeyMXHHNEYICWJSNX-UHFFFAOYSA-N
MW406.78 g/mol
LogP3.48
Rot. Bonds6

About [[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol

[[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol (PubChem CID 155472472) has the molecular formula C17H13ClF2N6O2 and a molecular weight of 406.78 g/mol. Its IUPAC name is [[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol.

Molecular Properties

Compound Name[[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol
PubChem CID155472472
Molecular FormulaC17H13ClF2N6O2
Molecular Weight406.78 g/mol
Exact Mass406.08
IUPAC Name[[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol
SMILESOC(Nc1cn[nH]c1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C17H13ClF2N6O2/c18-9-2-3-13(28-17(19)20)10(6-9)14-12(8-22-25-14)24-16(27)11-7-23-26-5-1-4-21-15(11)26/h1-8,16-17,24,27H,(H,22,25)
InChIKeyMXHHNEYICWJSNX-UHFFFAOYSA-N
XLogP3.48
TPSA100.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.78
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[[5-[6-(difluoromethoxy)-2,2-dimethyl-3,4-dihydro-1,4-benzothiazin-7-yl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol
CID 146254913
2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 146201442
[[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[[2-(1-methylazetidin-3-yl)tetrazol-5-yl]methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol
CID 155421348
N-[5-(5-chloro-2-ethoxyphenyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496681
(2-amino-[1,3]thiazolo[5,4-c]pyridin-7-yl)-[[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]amino]methanol
CID 162609313
N-[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129164797
2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 147237273
N-[5-[3-(difluoromethoxy)naphthalen-2-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135200194
[[3-(5-chloro-2-methoxyphenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol
CID 123733796
N-[5-[5-chloro-2-(difluoromethylsulfanyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 162644073
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-[5-[2-(difluoromethoxy)-5-(1H-pyrazol-4-ylsulfonyl)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155429179

Frequently Asked Questions

What is the IUPAC name of [[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol?
The IUPAC name of [[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol (CID 155472472) is [[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol.
What is the SMILES notation for [[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol?
The canonical SMILES for [[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol is OC(Nc1cn[nH]c1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of [[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol?
The InChIKey is MXHHNEYICWJSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N6O2/c18-9-2-3-13(28-17(19)20)10(6-9)14-12(8-22-25-14)24-16(27)11-7-23-26-5-1-4-21-15(11)26/h1-8,16-17,24,27H,(H,22,25).
What are the key properties of [[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol?
[[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol has a molecular weight of 406.78 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]amino]-pyrazolo[1,5-a]pyrimidin-3-ylmethanol is sourced from PubChem (CID 155472472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).