5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H16F6N6O — CID 4771848

IUPAC5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NN=Cc1ccncc1)c1cc2n(n1)C(C(F)(F)C(F)(F)F)CC(c1ccc(F)cc1)N2
InChIInChI=1S/C21H16F6N6O/c22-14-3-1-13(2-4-14)15-9-17(20(23,24)21(25,26)27)33-18(30-15)10-16(32-33)19(34)31-29-11-12-5-7-28-8-6-12/h1-8,10-11,15,17,30H,9H2,(H,31,34)
InChIKeyHZYKHPFSSQRAPV-UHFFFAOYSA-N
MW482.39 g/mol
LogP4.48
Rot. Bonds5

About 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 4771848) has the molecular formula C21H16F6N6O and a molecular weight of 482.39 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID4771848
Molecular FormulaC21H16F6N6O
Molecular Weight482.39 g/mol
Exact Mass482.13
IUPAC Name5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NN=Cc1ccncc1)c1cc2n(n1)C(C(F)(F)C(F)(F)F)CC(c1ccc(F)cc1)N2
InChIInChI=1S/C21H16F6N6O/c22-14-3-1-13(2-4-14)15-9-17(20(23,24)21(25,26)27)33-18(30-15)10-16(32-33)19(34)31-29-11-12-5-7-28-8-6-12/h1-8,10-11,15,17,30H,9H2,(H,31,34)
InChIKeyHZYKHPFSSQRAPV-UHFFFAOYSA-N
XLogP4.48
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-[[(5R,7R)-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 136764234
N-[(E)-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135568012
(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1257661
(5R,7R)-5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136786238
5-(4-fluorophenyl)-2-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 4773134
5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 3468034
(5S,7R)-N-(3,4-dichlorophenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1368898
(5R,7S)-5-(4-fluorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135832776
ethyl (5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 136911869
(5S,7S)-N,5-bis(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135878988
(5S,7S)-N-(3,4-dimethylphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853306
(5R,7R)-5-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853394

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 4771848) is 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NN=Cc1ccncc1)c1cc2n(n1)C(C(F)(F)C(F)(F)F)CC(c1ccc(F)cc1)N2.
What is the InChIKey of 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is HZYKHPFSSQRAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N6O/c22-14-3-1-13(2-4-14)15-9-17(20(23,24)21(25,26)27)33-18(30-15)10-16(32-33)19(34)31-29-11-12-5-7-28-8-6-12/h1-8,10-11,15,17,30H,9H2,(H,31,34).
What are the key properties of 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 482.39 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-N-(pyridin-4-ylmethylideneamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 4771848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).