5-chloro-6-(2-chloro-4-fluorophenyl)-7-(3,3-dimethylbutan-2-ylamino)-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide

C19H21Cl2FN6O — CID 135481001

IUPAC5-chloro-6-(2-chloro-4-fluorophenyl)-7-(3,3-dimethylbutan-2-ylamino)-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
SMILESCC(Nc1c(-c2ccc(F)cc2Cl)c(Cl)nc2c(/C(N)=N\O)cnn12)C(C)(C)C
InChIInChI=1S/C19H21Cl2FN6O/c1-9(19(2,3)4)25-18-14(11-6-5-10(22)7-13(11)20)15(21)26-17-12(16(23)27-29)8-24-28(17)18/h5-9,25,29H,1-4H3,(H2,23,27)
InChIKeyPGGTXTIGSYBCBS-UHFFFAOYSA-N
MW439.32 g/mol
LogP4.78
Rot. Bonds4

About 5-chloro-6-(2-chloro-4-fluorophenyl)-7-(3,3-dimethylbutan-2-ylamino)-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide

5-chloro-6-(2-chloro-4-fluorophenyl)-7-(3,3-dimethylbutan-2-ylamino)-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide (PubChem CID 135481001) has the molecular formula C19H21Cl2FN6O and a molecular weight of 439.32 g/mol. Its IUPAC name is 5-chloro-6-(2-chloro-4-fluorophenyl)-7-(3,3-dimethylbutan-2-ylamino)-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide.

Molecular Properties

Compound Name5-chloro-6-(2-chloro-4-fluorophenyl)-7-(3,3-dimethylbutan-2-ylamino)-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
PubChem CID135481001
Molecular FormulaC19H21Cl2FN6O
Molecular Weight439.32 g/mol
Exact Mass438.11
IUPAC Name5-chloro-6-(2-chloro-4-fluorophenyl)-7-(3,3-dimethylbutan-2-ylamino)-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
SMILESCC(Nc1c(-c2ccc(F)cc2Cl)c(Cl)nc2c(/C(N)=N\O)cnn12)C(C)(C)C
InChIInChI=1S/C19H21Cl2FN6O/c1-9(19(2,3)4)25-18-14(11-6-5-10(22)7-13(11)20)15(21)26-17-12(16(23)27-29)8-24-28(17)18/h5-9,25,29H,1-4H3,(H2,23,27)
InChIKeyPGGTXTIGSYBCBS-UHFFFAOYSA-N
XLogP4.78
TPSA100.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-6-(2-chloro-4-fluorophenyl)-3-(methoxymethyl)-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 58949550
(E)-N-[5-chloro-6-(2-chloro-4-fluorophenyl)-3-(1,3-oxazol-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-dimethylbutan-2-imine
CID 143095632
5-chloro-6-(2-chloro-4-fluorophenyl)-3-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-[(2R)-3,3-dimethylbutan-2-yl]pyrazolo[1,5-a]pyridin-7-amine;5-chloro-6-(2-chloro-4-fluorophenyl)-N-[(2R)-3,3-dimethylbutan-2-yl]-3-(2H-1,2,4-oxadiazin-3-yl)pyrazolo[1,5-a]pyridin-7-amine
CID 157456100
5-chloro-6-(2-chloro-6-fluorophenyl)-3-(methyliminomethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 142844280
5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
CID 155279094
5-chloro-6-[(3-fluorophenyl)methyl]-7-[[(2S)-3-methylbutan-2-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15984004
5-chloro-3-methyl-N-propan-2-yl-6-(2,4,6-trifluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 89343246
5-chloro-6-(2,6-difluoro-4-iodophenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;3,3-dimethylbutan-2-amine
CID 175387420
5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 15544759
N'-hydroxy-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboximidamide
CID 87187050
5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide;N-[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;2,2-dimethoxypropane
CID 172989164
2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77028971

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(2-chloro-4-fluorophenyl)-7-(3,3-dimethylbutan-2-ylamino)-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide?
The IUPAC name of 5-chloro-6-(2-chloro-4-fluorophenyl)-7-(3,3-dimethylbutan-2-ylamino)-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide (CID 135481001) is 5-chloro-6-(2-chloro-4-fluorophenyl)-7-(3,3-dimethylbutan-2-ylamino)-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide.
What is the SMILES notation for 5-chloro-6-(2-chloro-4-fluorophenyl)-7-(3,3-dimethylbutan-2-ylamino)-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide?
The canonical SMILES for 5-chloro-6-(2-chloro-4-fluorophenyl)-7-(3,3-dimethylbutan-2-ylamino)-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide is CC(Nc1c(-c2ccc(F)cc2Cl)c(Cl)nc2c(/C(N)=N\O)cnn12)C(C)(C)C.
What is the InChIKey of 5-chloro-6-(2-chloro-4-fluorophenyl)-7-(3,3-dimethylbutan-2-ylamino)-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide?
The InChIKey is PGGTXTIGSYBCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2FN6O/c1-9(19(2,3)4)25-18-14(11-6-5-10(22)7-13(11)20)15(21)26-17-12(16(23)27-29)8-24-28(17)18/h5-9,25,29H,1-4H3,(H2,23,27).
What are the key properties of 5-chloro-6-(2-chloro-4-fluorophenyl)-7-(3,3-dimethylbutan-2-ylamino)-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide?
5-chloro-6-(2-chloro-4-fluorophenyl)-7-(3,3-dimethylbutan-2-ylamino)-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide has a molecular weight of 439.32 g/mol, XLogP of 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(2-chloro-4-fluorophenyl)-7-(3,3-dimethylbutan-2-ylamino)-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide is sourced from PubChem (CID 135481001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).