methyl 4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate

C19H15F2N7O3 — CID 162464944

IUPACmethyl 4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(NC(=O)c3cnn4ccc(N)nc34)c(C(F)F)n2)cc1
InChIInChI=1S/C19H15F2N7O3/c1-31-19(30)10-2-4-11(5-3-10)28-9-13(15(26-28)16(20)21)24-18(29)12-8-23-27-7-6-14(22)25-17(12)27/h2-9,16H,1H3,(H2,22,25)(H,24,29)
InChIKeyYPKRJMXZCOTUMJ-UHFFFAOYSA-N
MW427.37 g/mol
LogP2.47
Rot. Bonds5

About methyl 4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate

methyl 4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 162464944) has the molecular formula C19H15F2N7O3 and a molecular weight of 427.37 g/mol. Its IUPAC name is methyl 4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate
PubChem CID162464944
Molecular FormulaC19H15F2N7O3
Molecular Weight427.37 g/mol
Exact Mass427.12
IUPAC Namemethyl 4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(NC(=O)c3cnn4ccc(N)nc34)c(C(F)F)n2)cc1
InChIInChI=1S/C19H15F2N7O3/c1-31-19(30)10-2-4-11(5-3-10)28-9-13(15(26-28)16(20)21)24-18(29)12-8-23-27-7-6-14(22)25-17(12)27/h2-9,16H,1H3,(H2,22,25)(H,24,29)
InChIKeyYPKRJMXZCOTUMJ-UHFFFAOYSA-N
XLogP2.47
TPSA129.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-(difluoromethyl)-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 177055410
5-amino-N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158632830
4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 155251054
5-amino-N-(2-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 145153105
5-amino-N-[5-(difluoromethyl)-1-(4-hydroxybutyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 162464968
methyl 4-[3-(difluoromethyl)-4-[(2-pyridin-4-yl-1,3-oxazole-4-carbonyl)amino]pyrazol-1-yl]benzoate
CID 138695249
N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)phenyl]pyrazol-4-yl]-5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146598582
5-amino-N-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155274104
N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155274061
ethyl 4-[4-[3-(difluoromethyl)-4-[[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]benzoate
CID 146599460
tert-butyl 4-[5-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 146599491
4-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]benzoic acid
CID 166733888

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate (CID 162464944) is methyl 4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate is COC(=O)c1ccc(-n2cc(NC(=O)c3cnn4ccc(N)nc34)c(C(F)F)n2)cc1.
What is the InChIKey of methyl 4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate?
The InChIKey is YPKRJMXZCOTUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N7O3/c1-31-19(30)10-2-4-11(5-3-10)28-9-13(15(26-28)16(20)21)24-18(29)12-8-23-27-7-6-14(22)25-17(12)27/h2-9,16H,1H3,(H2,22,25)(H,24,29).
What are the key properties of methyl 4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate?
methyl 4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 427.37 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 162464944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).